Umesh Vasudeo Waghmare

Scopus Publications

Modulation of quantum geometry and its coupling to pseudo-electric field by dynamic strain
Surat Layek, Mahesh A. Hingankar, Ayshi Mukherjee, Atasi Chakraborty, Digambar A. Jangade, Anil Kumar, L. D. Varma Sangani, Amit Basu, R. Bhuvaneswari, Kenji Watanabe, Takashi Taniguchi, Amit Agarwal, Umesh V. Waghmare, Mandar M. Deshmukh
Nature Communications, 2026
Two-dimensional materials are a fertile ground for exploring quantum geometric phenomena, with Berry curvature and its first moment, the Berry curvature dipole, playing a central role in their electronic response. These geometric properties influence electronic transport and result in the anomalous and nonlinear Hall effects, and are typically controlled using static electric fields or strain. However, the possibility of modulating quantum geometric quantities in real-time remains unexplored. Here, we demonstrate the dynamic modulation of Berry curvature and its moments, as well as the generation of a pseudo-electric field and their coupling. By placing heterostructures on a membrane, we introduce oscillatory strain together with an in-plane AC electric field and measure Hall signals that are modulated at linear combinations of the frequencies of strain and electric field. We also present direct experimental and theoretical evidence for coupling between pseudo-electric field and quantum geometry that results in an unusual dynamic strain-induced Hall response. This approach opens up a new pathway for controlling quantum geometry on demand, moving beyond conventional static perturbations. The coupling of the pseudo-electric field with Berry curvature provides a framework for external electric field-free anomalous Hall response and opens new avenues for probing the topological properties.
Incommensurate Moiré stacking and Landau quantization without external magnetic field in turbostratic graphene
Mona Garg, Ankit Kumar, Deepti Rana, Anmol Arya, Aswini R, Umesh Waghmare, G U Kulkarni, Goutam Sheet
2d Materials, 2026
Turbostratic multilayer graphene, composed of randomly twisted and stacked graphene sheets, offers a naturally disordered yet tunable platform for exploring moiré physics beyond tedious artificial stacking. Using scanning tunneling microscopy/spectroscopy and Raman analysis, we uncover a wide distribution of twist angles and stacking configurations spontaneously formed across large-area turbostratic films. In several regions, we identify overlapping incommensurate moiré patterns consistent with locally chiral trilayer stacking. We observe van Hove singularities and reconstructed Dirac-like spectra whose angle dependence supports strong interlayer electronic coherence. In the highly strained trilayered regions, we observe peaks in the local density-of-states with characteristic scaling of the quantized Landau levels strikingly even in the absence of a magnetic field. They arise from the strain-induced pseudo-magnetic fields (∼26 T), making turbostratic graphene a single natural platform to explore the physics of moiré structures as well as of the pseudo-electromagnetic fields.
Donor-Acceptor Stacks in Flexible Porous Coordination Polymers Toward Room-Temperature Ferroelectricity
Adrija Ghosh, Surabhi Menon, Supriya Sahoo, Devika Surendran, Nilotpal Deka, Jan K. Zaręba, Ramamoorthy Boomishankar, Umesh V. Waghmare, Tapas Kumar Maji
Angewandte Chemie International Edition, 2026
Ferroelectricity has long been of great scientific interest due to its tremendous potential for information storage technologies and wide‐ranging applications. Metal‐organic frameworks (MOFs) or porous coordination polymers (PCPs), with their structural tunability and dynamic host‐guest chemistry, offer a powerful platform for engineering next‐generation ferroelectrics. However, progress in ferroelectric MOFs/PCPs has been limited by their intrinsically weak polarization, restricting the realization of non‐trivial switchable ferroelectricity feasible at room temperature. We address this limitation, reporting a series of flexible PCPs with mixed donor‐acceptor (D‐A) stacks designed to achieve room‐temperature ferroelectricity via strong charge‐transfer interactions. The 3D Zn‐based PCP, {[Zn( o ‐phen)(2,6‐ndc)]·DMF} n , having a supramolecular dynamic nano‐space for D‐A stacking, exhibits intrinsic flexibility that endows structural adaptation to the guest molecules of varying shape, size, and chemical nature. The encapsulation of electron‐rich aromatic amine guests like N , N ′‐dimethyl aniline and N , N ′‐dimethyl‐ p ‐toluidine results in the formation of extended D‐A stacks with acceptor motifs of the framework along a particular crystallographic axis. Peierls‐like distortion of these 1D extended D‐A stacks gives rise to spontaneous polarization, ultimately resulting in room‐temperature ferroelectricity. We furthermore show that the ferroelectric features of the PCP are closely related to the packing and geometry of the guest molecules incorporated.
Defect engineering and triangular copper as key drivers for ultralow thermal conductivity in Cu2ZrS3 polytypes
Lucas Le Gars, Sakshi Verma, Minati Tiadi, Carmelo Prestipino, Animesh Das, Bin Zhang, Olivier Perez, Philippe Boullay, Denis Menut, Bernard Raveau, Gaëlle Riou, Adèle Renaud, Kanishka Biswas, Umesh V. Waghmare, Xiaoyuan Zhou, Koichiro Suekuni, Emmanuel Guilmeau
Journal of Materials Chemistry A, 2026
Copper-rich sulfides are promising materials for energy-conversion applications due to their environmental compatibility, cost-effectiveness, and earth abundance.
Accelerating the search for superconductors using machine learning
Suhas Adiga, Umesh V. Waghmare
Computational Materials Science, 2026
Investigation of electron-irradiation induced oxygen vacancies in hydroxyapatite via bandgap analysis and Positron Annihilation Spectroscopy
Athira K.V. Raj, Rumu H. Banerjee, Debarati Das, Aparna C, Umesh Waghmare, Pranesh Sengupta
Materials Today Communications, 2026
Intrinsic Relaxor Ferroelectric Driven Ultralow Glassy Thermal Conductivity in AgPbSbSe3
Vaishali Taneja, Shantanu Semwal, Debattam Sarkar, Abdul Ahad, Monika Bhakar, Moinak Dutta, Diptikanta Swain, Goutam Sheet, Koushik Pal, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2025
Crystalline solids exhibiting glass-like ultralow thermal conductivity while maintaining their long-range structural order are fundamental to structural chemistry, and they hold substantial potential in the field of thermoelectrics. Though often attributed to strong anharmonic interactions and complex crystal structures, the microscopic origin of the thermally insulating nature of these crystals remains unclear, necessitating an extensive evaluation of the chemical bonding, local structure, and phonon dynamics. Here, we uncover the emergence of glass-like thermal conductivity in the single crystal of AgPbSbSe3, driven by its inherent relaxor ferroelectric behavior. Synchrotron X-ray pair distribution function (X-PDF) analysis reveals local structural symmetry breaking driven by Se off-centering along the crystallographic ⟨100⟩ direction, which constitutes the polar instability. Concurrently, density functional theory (DFT) calculations corroborate the experimental findings by identifying the antiparallel vibrations of cation (Ag) and anion (Se) sublattices and the associated double-well potential energy surface, generating dipole moments that underpin relaxor ferroelectric behavior in AgPbSbSe3. The presence of randomly oriented polar nanodomains, created by local atomic distortion in the structure, facilitates the structure to shuttle between randomly oriented, multiple nearly degenerate structures in the potential energy landscape, resulting in ultralow and glass-like thermal transport in AgPbSbSe3.
Correction to “Surface Tailoring-Modulated Bifunctional Oxygen Electrocatalysis with CoP for Rechargeable Zn–Air Battery and Water Splitting”
Mopidevi Manikanta Kumar, C. Aparna, Amit Kumar Nayak, Umesh V. Waghmare, Debabrata Pradhan, C. Retna Raj
ACS Applied Materials and Interfaces, 2025
Mechanisms of piezoelectricity of hybrid perovskites α-FASnX3 (X=Br, I): First-principles analysis
Arijit Sinha, Umesh V. Waghmare
Journal of Applied Physics, 2025
Organic–inorganic hybrid halide perovskites lack inversion symmetry because of the polar molecular cation, which gives rise to polarization even in the cubic lattice. Due to the low bulk modulus, these materials can easily undergo deformation or strain, which typically couple with polarization resulting in piezoelectricity. Understanding the mechanisms and tunability of their piezoelectric response is essential for their applications. In this work, we analyze the role of halogen species plays in the piezoelectric response of cubic (α) formamidinium tin halide [FASnX3 (X=I/Br)] using an effective low-energy model within first-principles density functional theory. We find that the piezoelectric constant of FASnX3 is quite sensitive to the halogen species: FASnI3 has 2.5 times higher piezoelectric strain coupling (d) than FASnBr3. This originates from the contrast in how strongly the polar optical phonons couple with electric field and strain, which are readily available from first-principles calculation. This work highlights that substitution at halogen sites can engineer these phonon couplings to achieve the desired piezoelectric response.
Origin of ferromagnetism in a two-dimensional dilute magnetic semiconductor h-CoxZn1−xO
Shashank Chaturvedi, Umesh V. Waghmare
Physical Review B, 2025
Ferroelectric Instability Driven Unusual Thermal Transport and High Thermoelectric Performance
Vaishali Taneja, Suryakanta Mishra, Umesh V. Waghmare, Kanishka Biswas
ACS Energy Letters, 2025
Ferrielectric Dipolar Ordering in a Donor–Acceptor Based Covalent–Organic Framework for Piezocatalytic Water Splitting
Adrija Ghosh, Surabhi Menon, Sandip Biswas, Supriya Sahoo, Anupam Dey, Ramamoorthy Boomishankar, Jan K. Zaręba, Umesh V. Waghmare, Tapas Kumar Maji
Advanced Functional Materials, 2025
Highly sensitive and stretchable strain sensor based on wrinkles of a twisted multilayer graphene
Nikita Gupta, Ankit Kumar, Umesha Mogera, Umesh V. Waghmare, Giridhar U. Kulkarni
Journal of Materials Chemistry A, 2025
Electronic Structure Modulation in GeTe by Hg and Sb Codoping Leads to High Thermoelectric Performance
Paribesh Acharyya, Animesh Das, Raagya Arora, Manisha Samanta, Subarna Das, Tanmoy Ghosh, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2025
Pressure dependence of ultrafast carrier dynamics in excitonic insulator Ta2NiSe5
Vikas Arora, D V S Muthu, Arijit Sinha, Luminita Harnagea, U V Waghmare, A K Sood
Journal of Physics Condensed Matter, 2025
Site-Selective Polar Compensation of Mott Electrons in a Double-Perovskite Heterointerface
Nandana Bhattacharya, Arpita Sen, Ke Qu, Arijit Sinha, Ranjan Kumar Patel, Siddharth Kumar, Jianwei Zhang, Prithwijit Mandal, Suresh Chandra Joshi, Shashank Kumar Ojha, Jyotirmay Maity, Zhan Zhang, Hua Zhou, Fanny Rodolakis, Padraic Shafer, Christoph Klewe, John William Freeland, Zhenzhong Yang, Umesh Waghmare, Srimanta Middey
Physical Review Letters, 2025
Glassy Thermal Transport Triggers Ultra-High Thermoelectric Performance in GeTe
Debattam Sarkar, Subarna Das, Vaishali Taneja, Manisha Samanta, Koushik Jagadish, Animesh Das, Monika Bhakar, Prasad V. D. Matukumilli, Suresh Perumal, Goutam Sheet, Dirtha Sanyal, Koushik Pal, N. Ravishankar, Umesh V. Waghmare, Kanishka Biswas
Advanced Materials, 2025
Room Temperature Superfluorescence from an Electron-Hole Liquid
Naresh Aggarwal, Ajay Kumar Poonia, Dmitry N. Dirin, Ihor Cherniukh, Arijit Sinha, Umesh V. Waghmare, Maryna I. Bodnarchuk, Sebastian Wüster, Maksym V. Kovalenko, K. V. Adarsh
Physical Review Letters, 2025
Nanomechanical Investigations of Crystals of Copper Nanocluster Isomorphs: Enhanced Hardness of the Low-Density Analogue
Amoghavarsha Ramachandra Kini, Sanghamitra Debta, Arijit Jana, C. Aparna, Vivek Yadav, Nataliia Kusiak, Tomas Base, Umesh V. Waghmare, Pijush Ghosh, Thalappil Pradeep
Chemistry of Materials, 2025
s-d Coupling-Induced Dynamic Off-Centering of Cu Drives High Thermoelectric Performance in TlCuS
Animesh Bhui, Prasad V. D. Matukumilli, Shuva Biswas, Abdul Ahad, Anupama Ghata, Divya Rawat, Moinak Dutta, Ajay Soni, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2025
Ab initio statistical mechanics of the Néel transition in monolayer FePS3
Shashank Chaturvedi, Umesh V. Waghmare
Physical Review B, 2025
Electrically and magnetically readable memory with a graphene/1T-CrTe2 heterostructure: anomalous Hall transistor
Surabhi Menon, Umesh V. Waghmare
Nanoscale, 2024
Influence of Subvalent Twin-Rattler for High n-Type Thermoelectric Performance in Bi13S18Br2 Chalcohalide
Anustoop Das, Koyendrila Debnath, Ivy Maria, Subarna Das, Prabir Dutta, Diptikanta Swain, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2024
First-principles prediction of a polar half-metallic ferromagnet in a heterostructure based on PbMnO3 and SrMnO3
Arpita Paul, Umesh V. Waghmare
Physical Review B, 2024
Introduction to celebrating the 10th anniversary of INST Mohali
Amitava Patra, Umesh Waghmare
Nanoscale, 2024
Origins of Polar Crystal Structure and Multiferroicity in the Antiferromagnet TbFeWO6
Premakumar Yanda, Arijit Sinha, Umesh V. Waghmare, Emmanuelle Suard, Juan Rodriguez-Carvajal, Sundaresan Athinarayanan
Chemistry of Materials, 2024
Sensing vibrations using quantum geometry of electrons
Bhuvaneswari R., Mandar M. Deshmukh, Umesh V. Waghmare
Physical Review B, 2024
Spontaneous weathering of natural minerals in charged water microdroplets forms nanomaterials
B. K. Spoorthi, Koyendrila Debnath, Pallab Basuri, Ankit Nagar, Umesh V. Waghmare, Thalappil Pradeep
Science, 2024
Non-monotonic Thermal Conductivity of FAxMA1-xPbI3 Achieving Ultralow Values: The Role of Anharmonic Low Energy Rotation of Organic Moieties
Debasmita Pariari, Paribesh Acharyya, Arijit Sinha, Ashutosh Mohanty, Shaili Sett, Navkiranjot Kaur Gill, Arindam Ghosh, Umesh V. Waghmare, Kanishka Biswas, D. D. Sarma
ACS Energy Letters, 2024
Lattice Instability Induced Concerted Structural Distortion in Charged and van der Waals Layered GdTe3
Prabir Dutta, Sushmita Chandra, Ivy Maria, Koyendrila Debnath, Divya Rawat, Ajay Soni, Umesh V. Waghmare, Kanishka Biswas
Advanced Functional Materials, 2024
Pressure-dependent excitonic instability and structural phase transition in Ta2NiS5: Raman and first-principles study
Sukanya Pal, Arijit Sinha, Luminita Harnagea, Prachi Telang, D. V. S. Muthu, U. V. Waghmare, A. K. Sood
Physical Review B, 2024
Tuning Noncubic Phases of Au at Microscale using Low-Energy Ar+ Ion Irradiation
Chaitali Sow, Meha Bhogra, Umesh V. Waghmare, Giridhar U. Kulkarni
Crystal Growth and Design, 2024
Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?
Matthias Wuttig, Carl‐Friedrich Schön, Dasol Kim, Pavlo Golub, Carlo Gatti, Jean‐Yves Raty, Bart J. Kooi, Ángel Martín Pendás, Raagya Arora, Umesh Waghmare
Advanced Science, 2024
Surface Tailoring-Modulated Bifunctional Oxygen Electrocatalysis with CoP for Rechargeable Zn-Air Battery and Water Splitting
Mopidevi Manikanta Kumar, C. Aparna, Amit Kumar Nayak, Umesh V. Waghmare, Debabrata Pradhan, C. Retna Raj
ACS Applied Materials and Interfaces, 2024
Electrostatically tunable interaction of CO2 with MgO surfaces and chemical switching: first-principles theory
Arpita Sen, Ayush K. Narsaria, Meghna A. Manae, Sharan Shetty, Umesh V. Waghmare
Physical Chemistry Chemical Physics, 2024
Metavalent Bonding in 2D Chalcogenides: Structural Origin and Chemical Mechanisms
Raagya Arora, Umesh Waghmare, C. N. R. Rao
Angewandte Chemie International Edition, 2024
Quantifying the intrinsic mechanical flexibility of crystalline materials
Meha Bhogra, Andrew L. Goodwin, Anthony K. Cheetham, Umesh V. Waghmare
Physical Review B, 2023
Accelerating search for the polar phase stability of ferroelectric oxide by machine learning
Md Mokhlesur Rahman, Shazia Janwari, Minsu Choi, Umesh V. Waghmare, Jaichan Lee
Materials and Design, 2023
Hg Doping Induced Reduction in Structural Disorder Enhances the Thermoelectric Performance in AgSbTe2
Animesh Bhui, Subarna Das, Raagya Arora, Usha Bhat, Prabir Dutta, Tanmoy Ghosh, Riddhimoy Pathak, Ranjan Datta, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2023
Extended Antibonding States and Phonon Localization Induce Ultralow Thermal Conductivity in Low Dimensional Metal Halide
Paribesh Acharyya, Koushik Pal, Abdul Ahad, Debattam Sarkar, Kewal Singh Rana, Moinak Dutta, Ajay Soni, Umesh V. Waghmare, Kanishka Biswas
Advanced Functional Materials, 2023
Co-Substituted BiFeO3: Electronic, Ferroelectric, and Thermodynamic Properties from First Principles
Shivani Grover, Keith T. Butler, Umesh V. Waghmare, Ricardo Grau‐Crespo
Advanced Theory and Simulations, 2023
Synergistic Role of Substitutional Au and S-Vacancies in MoS2in Catalyzing Direct Synthesis of Hydrogen Peroxide: First-Principles Analysis
Lakshay Dheer, Meghna A. Manae, Umesh V. Waghmare
Journal of Physical Chemistry C, 2023
Entropic stabilization and descriptors of structural transformation in high entropy alloys
Narendra Kumar, Umesh V. Waghmare
Acta Materialia, 2023
Ultrafast glimpses of the excitation energy-dependent exciton dynamics and charge carrier mobility in Cs2SnI6 nanocrystals
Gurpreet Kaur, Ayushi Shukla, Arijit Sinha, Koyendrila Debnath, Kaliyamoorthy Justice Babu, Himanshu Bhatt, Umesh V. Waghmare, Hirendra N. Ghosh
Nanoscale, 2023
Raman Evidence of Multiple Adsorption Sites and Structural Transformation in ZIF-4
Priyanka Jain, Gayatri Kumari, Meha Bhogra, Premakumar Yanda, Boby Joseph, Umesh V. Waghmare, Chandrabhas Narayana
Inorganic Chemistry, 2023
Pressure-induced topological crystalline insulating phase in TlBiSe2: Experiments and theory
V. Rajaji, Raagya Arora, B. Joseph, Subhajit Roychowdhury, Umesh V. Waghmare, Kanishka Biswas, Chandrabhas Narayana
Physical Review B, 2023
Ab initio statistical mechanics of the Néel transition in hexagonal YMnO3: Antiferromagnetic domain walls, vortices, and local magnetoelectric coupling
Arpita Paul, Umesh V. Waghmare
Physical Review B, 2023
Metavalent Bonding-Mediated Dual 6s2 Lone Pair Expression Leads to Intrinsic Lattice Shearing in n-Type TlBiSe2
Ivy Maria, Raagya Arora, Moinak Dutta, Subhajit Roychowdhury, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2023
Metavalent Bonding Origins of Unusual Properties of Group IV Chalcogenides
Raagya Arora, Umesh V. Waghmare, C. N. R. Rao
Advanced Materials, 2023
First-principles theoretical analysis of magnetically tunable topological semimetallic states in antiferromagnetic DyPdBi
Anupam Bhattacharya, Vishal Bhardwaj, Meha Bhogra, B. K. Mani, Umesh V. Waghmare, Ratnamala Chatterjee
Physical Review B, 2023
Pressure tuning of structure, magnetic frustration, and carrier conduction in the Kitaev spin liquid candidate Cu2IrO3
Srishti Pal, Pallavi Malavi, Arijit Sinha, Anzar Ali, Piyush Sakrikar, Boby Joseph, Umesh V. Waghmare, Yogesh Singh, D. V. S. Muthu, S. Karmakar, A. K. Sood
Physical Review B, 2023
Pressure-induced superconductivity in the weak topological insulator BiSe
Pallavi Malavi, Arpita Paul, Achintya Bera, D. V. S. Muthu, Kunjalata Majhi, P S Anil Kumar, Umesh V. Waghmare, A. K. Sood, S. Karmakar
Physical Review B, 2023
Glassy thermal conductivity in Cs3Bi2I6Cl3 single crystal
Paribesh Acharyya, Tanmoy Ghosh, Koushik Pal, Kewal Singh Rana, Moinak Dutta, Diptikanta Swain, Martin Etter, Ajay Soni, Umesh V. Waghmare, Kanishka Biswas
Nature Communications, 2022
Electron-Phonon Coupling Mediated Self-Trapped-Exciton Emission and Internal Quantum Confinement in Highly Luminescent Zero-Dimensional (Guanidinium)6Mn3X12(X = Cl and Br)
Debendra Prasad Panda, Diptikanta Swain, Mohit Chaudhary, Samita Mishra, Garima Bhutani, Arijit K. De, Umesh V. Waghmare, A. Sundaresan
Inorganic Chemistry, 2022
Heterostructure from heteromixture: unusual OER activity of FeP and CoP nanostructures on physical mixing
Divya Bhutani, Sisir Maity, Shashank Chaturvedi, Divya Chalapathi, Umesh V. Waghmare, Chandrabhas Narayana, Vinod C. Prabhakaran, Eswaramoorthy Muthusamy
Journal of Materials Chemistry A, 2022
Pressure-induced topological and structural phase transitions in natural van der Waals heterostructures from the (SnTe)m(Bi2Te3)n homologous family: Raman spectroscopy, x-ray diffraction, and density functional theory
Sukanya Pal, Raagya Arora, Ananya Banik, K. V. Glazyrin, D. V. S. Muthu, Kanishka Biswas, U. V. Waghmare, A. K. Sood
Physical Review B, 2022
Experimental and theoretical study of anomalous temperature dependence of phonons in Y2Ti2 O7 pyrochlore
P. K. Verma, Surajit Saha, D. V. S. Muthu, Surjeet Singh, R. Suryanarayanan, A. Revcolevschi, U. V. Waghmare, A. K. Sood, H. R. Krishnamurthy
Physical Review B, 2022
Origins of electrostriction of MoS2 and HfS2in 2 and 3 dimensional 1T and 2H structures
K. Debnath, A. K. Sood, U. V. Waghmare
Nanoscale, 2022
Free-Standing Few-Layer Tellurene Nanosheets: Simple Solution-Phase Synthesis and Electronic Structure
Animesh Bhui, Subhajit Roychowdhury, Arpita Sen, Umesh V. Waghmare, Kanishka Biswas
Zeitschrift Fur Anorganische Und Allgemeine Chemie, 2022
Unusual CO2Adsorption in ZIF-7: Insight from Raman Spectroscopy and Computational Studies
K. Kamali, Suchitra Prasad, Malaya K. Sahoo, J. N. Behera, Umesh V. Waghmare, Chandrabhas Narayana
Inorganic Chemistry, 2022
Opportunities and challenges for 2D heterostructures in battery applications: A computational perspective
Stephen Browne, Umesh V Waghmare, Anjali Singh
Nanotechnology, 2022
Berry curvature dipole senses topological transition in a moiré superlattice
Subhajit Sinha, Pratap Chandra Adak, Atasi Chakraborty, Kamal Das, Koyendrila Debnath, L. D. Varma Sangani, Kenji Watanabe, Takashi Taniguchi, Umesh V. Waghmare, Amit Agarwal, Mandar M. Deshmukh
Nature Physics, 2022
Raman and first-principles study of the pressure-induced Mott-insulator to metal transition in bulk FePS3
Subhadip Das, Shashank Chaturvedi, Debashis Tripathy, Shivani Grover, Rajendra Singh, D.V.S. Muthu, S. Sampath, U.V. Waghmare, A.K. Sood
Journal of Physics and Chemistry of Solids, 2022
Local Symmetry Breaking Suppresses Thermal Conductivity in Crystalline Solids
Moinak Dutta, Matukumilli V. D. Prasad, Juhi Pandey, Ajay Soni, Umesh V. Waghmare, Kanishka Biswas
Angewandte Chemie International Edition, 2022
Activation of CO2and CH4on MgO surfaces: Mechanistic insights from first-principles theory
Meghna A. Manae, Lakshay Dheer, Sandhya Rai, Sharan Shetty, Umesh V. Waghmare
Physical Chemistry Chemical Physics, 2022
Mechanistic insights into the promotional effect of Ni substitution in non-noble metal carbides for highly enhanced water splitting
Soumyabrata Roy, Debabrata Bagchi, Lakshay Dheer, Saurav Ch. Sarma, Vincent Rajaji, Chandrabhas Narayana, Umesh V. Waghmare, Sebastian C. Peter
Applied Catalysis B Environmental, 2021
Modulation of the electronic structure and thermoelectric properties of orthorhombic and cubic SnSe by AgBiSe2alloying
Sushmita Chandra, Raagya Arora, Umesh V. Waghmare, Kanishka Biswas
Chemical Science, 2021
Emphanisis in Cubic (SnSe)0.5(AgSbSe2)0.5: Dynamical Off-Centering of Anion Leads to Low Thermal Conductivity and High Thermoelectric Performance
Moinak Dutta, Koushik Pal, Martin Etter, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2021
High surface area NiCoP nanostructure as efficient water splitting electrocatalyst for the oxygen evolution reaction
Sisir Maity, Dheeraj Kumar Singh, Divya Bhutani, Suchitra Prasad, Umesh V. Waghmare, Srinivasan Sampath, Eswaramoorthy Muthusamy
Materials Research Bulletin, 2021
Flat Phonon Band-Based Mechanism of Amorphization of MOF-5 at Ultra-low Pressures
Meha Bhogra, Umesh V. Waghmare
Journal of Physical Chemistry C, 2021
Pressure-induced to structural phase transition in metallic : X-ray diffraction and first-principles theory
Srishti Pal, Koyendrila Debnath, Satyendra Nath Gupta, Luminita Harnagea, D. V. S. Muthu, Umesh V. Waghmare, A. K. Sood
Physical Review B, 2021
Energy parameter and electronic descriptor for carbon based catalyst predicted using QM/ML
Samadhan Kapse, Shazia Janwari, Umesh V. Waghmare, Ranjit Thapa
Applied Catalysis B Environmental, 2021
Magneto-Optical Stark Effect in Fe-Doped CdS Nanocrystals
Mahima Makkar, Lakshay Dheer, Anjali Singh, Luca Moretti, Margherita Maiuri, Soumen Ghosh, Giulio Cerullo, Umesh V. Waghmare, Ranjani Viswanatha
Nano Letters, 2021
Metavalent Bonding in GeSe Leads to High Thermoelectric Performance
Debattam Sarkar, Subhajit Roychowdhury, Raagya Arora, Tanmoy Ghosh, Aastha Vasdev, Boby Joseph, Goutam Sheet, Umesh V. Waghmare, Kanishka Biswas
Angewandte Chemie International Edition, 2021
Operando Generated Ordered Heterogeneous Catalyst for the Selective Conversion of CO2to Methanol
Arjun Cherevotan, Jithu Raj, Lakshay Dheer, Soumyabrata Roy, Shreya Sarkar, Risov Das, Chathakudath P. Vinod, Shaojun Xu, Peter Wells, Umesh V. Waghmare, Sebastian C. Peter
ACS Energy Letters, 2021
Enhanced atomic ordering leads to high thermoelectric performance in AgSbTe2
Subhajit Roychowdhury, Tanmoy Ghosh, Raagya Arora, Manisha Samanta, Lin Xie, Niraj Kumar Singh, Ajay Soni, Jiaqing He, Umesh V. Waghmare, Kanishka Biswas
Science, 2021
Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model
Abhishek Aggarwal, Vinayak Vinayak, Saientan Bag, Chiranjib Bhattacharyya, Umesh V. Waghmare, Prabal K. Maiti
Journal of Chemical Information and Modeling, 2021
Symmetry induced phonon renormalization in few layers of 2H-MoTe2 transistors: Raman and first-principles studies
Subhadip Das, Koyendrila Debnath, Biswanath Chakraborty, Anjali Singh, Shivani Grover, D V S Muthu, U V Waghmare, A K Sood
Nanotechnology, 2021
Doping controlled Fano resonance in bilayer 1T′-ReS2: Raman experiments and first-principles theoretical analysis
Subhadip Das, Suchitra Prasad, Biswanath Chakraborty, Bhakti Jariwala, Sai Shradha, D. V. S. Muthu, Arnab Bhattacharya, U. V. Waghmare, A. K. Sood
Nanoscale, 2021
Tuning the structure of the skyrmion lattice system Cu2OSeO3 under pressure
Srishti Pal, Pallavi Malavi, Shashank Chaturvedi, Subhadip Das, S. Karmakar, D. V. S. Muthu, Umesh V. Waghmare, A. K. Sood
Physical Review B, 2020
Effect of humidity on the orientational ordering of CH3NH 3+ in methylammonium lead iodide
Shivani Grover, Umesh V Waghmare
Bulletin of Materials Science, 2020
First-principles theoretical analysis and electron energy loss spectroscopy of vacancy defects in bulk and nonpolar (10 1 ¯ 0) surface of GaN
Sanjay Nayak, Mit H. Naik, Manish Jain, Umesh V. Waghmare, Sonnada M. Shivaprasad
Journal of Vacuum Science and Technology A Vacuum Surfaces and Films, 2020
Destabilizing excitonic insulator phase by pressure tuning of exciton-phonon coupling
Sukanya Pal, Shivani Grover, Luminita Harnagea, Prachi Telang, Anupam Singh, D. V. S. Muthu, U. V. Waghmare, A. K. Sood
Physical Review Research, 2020
Pressure-induced isostructural electronic topological transitions in 2H-MoTe2: x-ray diffraction and first-principles study
Achintya Bera, Anjali Singh, Satyendra Nath Gupta, K Glazyrin, D V S Muthu, U V Waghmare, A K Sood
Journal of Physics Condensed Matter, 2020
YRuO3: A quantum weak ferromagnet
Kunlang Ji, Arpita Paul, Elena Solana-Madruga, Angel M. Arevalo-Lopez, Umesh V. Waghmare, J. Paul Attfield
Physical Review Materials, 2020
Intrinsically Ultralow Thermal Conductivity in Ruddlesden-Popper 2D Perovskite Cs2PbI2Cl2: Localized Anharmonic Vibrations and Dynamic Octahedral Distortions
Paribesh Acharyya, Tanmoy Ghosh, Koushik Pal, Kaushik Kundu, Kewal Singh Rana, Juhi Pandey, Ajay Soni, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2020
Ni- and Co-Substituted Metallic MoS2 for the Alkaline Hydrogen Evolution Reaction
Nuwan H. Attanayake, Lakshay Dheer, Akila C. Thenuwara, Sasitha C. Abeyweera, Coby Collins, Umesh V. Waghmare, Daniel R. Strongin
Chemelectrochem, 2020
Scale-free ferroelectricity induced by flat phonon bands in HfO2
Hyun-Jae Lee, Minseong Lee, Kyoungjun Lee, Jinhyeong Jo, Hyemi Yang, Yungyeom Kim, Seung Chul Chae, Umesh Waghmare, Jun Hee Lee
Science, 2020
Inhomogeneous superconductivity in high-density nonmagnetic cobalt in a polycrystalline Co film
Nasrin Banu, M. Aslam, Arpita Paul, Sanjib Banik, S. Das, S. Datta, A. Roy, I. Das, G. Sheet, U. V. Waghmare, S. Ramakrishnan, B. N. Dev
Epl, 2020
Ferroelectric Instability Induced Ultralow Thermal Conductivity and High Thermoelectric Performance in Rhombohedral p-Type GeSe Crystal
Debattam Sarkar, Tanmoy Ghosh, Subhajit Roychowdhury, Raagya Arora, Sandra Sajan, Goutam Sheet, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2020
Chemical ordering and pressure-induced isostructural and electronic transitions in MoSSe crystal
Achintya Bera, Anjali Singh, Y. A. Sorb, Ramesh Naidu Jenjeti, D. V. S. Muthu, S. Sampath, Chandrabhas Narayana, U. V. Waghmare, A. K. Sood
Physical Review B, 2020
Chemical Route to Twisted Graphene, Graphene Oxide and Boron Nitride
Aditi Saraswat, K. Pramoda, Koyendrila Debnath, Swaraj Servottam, Umesh V. Waghmare, C. N. R. Rao
Chemistry A European Journal, 2020
Phonon dispersion, Raman spectra, and evidence for spin-phonon coupling in MnV2 O4 from first principles
Dibyendu Dey, T. Maitra, U. V. Waghmare, A. Taraphder
Physical Review B, 2020
Pressure-induced phase transitions in the topological crystalline insulator SnTe and its comparison with semiconducting SnSe: Raman and first-principles studies
Sukanya Pal, Raagya Arora, Subhajit Roychowdhury, Luminita Harnagea, Kumar Saurabh, Sandhya Shenoy, D. V. S. Muthu, Kanishka Biswas, U. V. Waghmare, A. K. Sood
Physical Review B, 2020
Intrinsically Low Thermal Conductivity and High Carrier Mobility in Dual Topological Quantum Material, n-Type BiTe
Manisha Samanta, Koushik Pal, Umesh V. Waghmare, Kanishka Biswas
Angewandte Chemie International Edition, 2020
First-principles phonon-based model and theory of martensitic phase transformation in NiTi shape memory alloy
Pawan Kumar, Umesh V. Waghmare
Materialia, 2020
Stress-Induced Electronic Structure Modulation of Manganese-Incorporated Ni2P Leading to Enhanced Activity for Water Splitting
Shreya Sarkar, Lakshay Dheer, C. P. Vinod, Ranjit Thapa, Umesh V. Waghmare, Sebastian C. Peter
ACS Applied Energy Materials, 2020
Pressure-induced electronic and isostructural phase transitions in PdPS: Raman, x-ray, and first-principles study
Satyendra Nath Gupta, Anjali Singh, Sujoy Sarkar, D. V. S. Muthu, Srinivasan Sampath, Umesh Waghmare, A. K. Sood
Physical Review B, 2020
Role of van der Waals interaction in enhancing the photon absorption capability of the MoS2/2D heterostructure
Himanshu Saini, M. V. Jyothirmai, Umesh V. Waghmare, Ranjit Thapa
Physical Chemistry Chemical Physics, 2020
Effect of Mn2+ substitution on the structure, properties and HER activity of cadmium phosphochlorides
Anand Roy, Anjali Singh, S. Assa Aravindh, Swaraj Servottam, Umesh V. Waghmare, C. N. R. Rao
Rsc Advances, 2020
Ultralow Thermal Conductivity in Chain-like TlSe Due to Inherent Tl+ Rattling
Moinak Dutta, Shidaling Matteppanavar, Matukumilli V. D. Prasad, Juhi Pandey, Avinash Warankar, Pankaj Mandal, Ajay Soni, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2019
Realization of Both n- And p-Type GeTe Thermoelectrics: Electronic Structure Modulation by AgBiSe2 Alloying
Manisha Samanta, Tanmoy Ghosh, Raagya Arora, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2019
Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from: Ab initio calculations
Vivek K. Yadav, Himanshu Chakraborty, Michael L. Klein, Umesh V. Waghmare, C. N. R. Rao
Nanoscale, 2019
Synergetic Effect of Ni-Substituted Pd2Ge Ordered Intermetallic Nanocomposites for Efficient Electrooxidation of Ethanol in Alkaline Media
Athimotlu Raju Rajamani, P. C. Ashly, Lakshay Dheer, Saurav Ch. Sarma, Sumanta Sarkar, Debabrata Bagchi, Umesh V. Waghmare, Sebastian C. Peter
ACS Applied Energy Materials, 2019
Realization of High Thermoelectric Figure of Merit in GeTe by Complementary Co-doping of Bi and In
Suresh Perumal, Manisha Samanta, Tanmoy Ghosh, U. Sandhya Shenoy, Anil K. Bohra, Shovit Bhattacharya, Ajay Singh, Umesh V. Waghmare, Kanishka Biswas
Joule, 2019
Anomalous temperature dependence of optical and acoustic phonons in Bi2Se3 arising from stacking faults
Gyan Prakash, Koushik Pal, U V Waghmare, A K Sood
Physica Scripta, 2019
Thermodynamically stable octahedral MoS2 in van der Waals hetero-bilayers
Tanweer Ahmed, Mit H Naik, Simran Kumari, Smriti P Suman, Rahul Debnath, Sudipta Dutta, Umesh V Waghmare, Manish Jain, Arindam Ghosh
2d Materials, 2019
Prediction of Coupled Electronic and Phononic Ferroelectricity in Strained 2D h-NbN: First-Principles Theoretical Analysis
Anuja Chanana, Umesh V. Waghmare
Physical Review Letters, 2019
Dependence of the Properties of 2D Nanocomposites Generated by Covalent Crosslinking of Nanosheets on the Interlayer Separation: A Combined Experimental and Theoretical Study
Reetendra Singh, Uttam Gupta, V. Sampath Kumar, Mohd Monis Ayyub, Umesh V. Waghmare, C. N. R. Rao
Chemphyschem, 2019
Hg2NF, Analogue of HgO
Krishnappa Manjunath, Suchitra Prasad, Swaraj Servottam, Umesh V. Waghmare, C. N. R. Rao
European Journal of Inorganic Chemistry, 2019
Phonon signatures of multiple topological quantum phase transitions in compressed TlBi S2: A combined experimental and theoretical study
V. Rajaji, Raagya Arora, Saurav Ch. Sarma, B. Joseph, Sebastian C. Peter, Umesh V. Waghmare, Chandrabhas Narayana
Physical Review B, 2019
Structural Features and HER activity of Cadmium Phosphohalides
Anand Roy, Anjali Singh, S. Assa Aravindh, Swaraj Servottam, Umesh V. Waghmare, C. N. R. Rao
Angewandte Chemie International Edition, 2019
Microscopic Origin of Piezoelectricity in Lead-Free Halide Perovskite: Application in Nanogenerator Design
Richa Pandey, Gangadhar SB, Shivani Grover, Sachin Kumar Singh, Ankur Kadam, Satishchandra Ogale, Umesh V. Waghmare, V. Ramgopal Rao, Dinesh Kabra
ACS Energy Letters, 2019
Transient Species Mediating Energy Transfer to Spin-Forbidden Mn d States in II-VI Semiconductor Quantum Dots
Kushagra Gahlot, Pradeep K.R., Andrea Camellini, Gianluca Sirigu, Giulio Cerullo, Margherita Zavelani-Rossi, Anjali Singh, Umesh V. Waghmare, Ranjani Viswanatha
ACS Energy Letters, 2019
Engineering ferroelectric instability to achieve ultralow thermal conductivity and high thermoelectric performance in Sn 1-: X Ge x Te
Ananya Banik, Tanmoy Ghosh, Raagya Arora, Moinak Dutta, Juhi Pandey, Somnath Acharya, Ajay Soni, Umesh V. Waghmare, Kanishka Biswas
Energy and Environmental Science, 2019
Machine Learning Constrained with Dimensional Analysis and Scaling Laws: Simple, Transferable, and Interpretable Models of Materials from Small Datasets
Narendra Kumar, Padmini Rajagopalan, Praveen Pankajakshan, Arnab Bhattacharyya, Suchismita Sanyal, Janakiraman Balachandran, Umesh V. Waghmare
Chemistry of Materials, 2019
Origin of Blue Luminescence in Mg -Doped Ga N
Sanjay Nayak, Mukul Gupta, Umesh V. Waghmare, S.M. Shivaprasad
Physical Review Applied, 2019
Predictive Models of Multi-scale Behavior of Materials: Mechanistic versus Machine Learning Schemes
Raagya Arora, Umesh V. Waghmare
Advances in the Chemistry and Physics of Materials Overview of Selected Topics, 2019
Van der Waals hetero-structures of 1H-MoS2 and N-substituted graphene for catalysis of hydrogen evolution reaction
Lakshay Dheer, Satadeep Bhattacharjee, Seung Cheol Lee, Umesh V Waghmare
Materials Research Express, 2019
Bonding heterogeneity and lone pair induced anharmonicity resulted in ultralow thermal conductivity and promising thermoelectric properties in n-type AgPbBiSe3
Moinak Dutta, Koushik Pal, Umesh V. Waghmare, Kanishka Biswas
Chemical Science, 2019
Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets
Himanshu Chakraborty, Santosh Mogurampelly, Vivek K. Yadav, Umesh V. Waghmare, Michael L. Klein
Nanoscale, 2018
Rotation of terahertz radiation due to phonon-mediated magnetoelectric coupling in chiral selenium
Anirban Pal, Sharmila N. Shirodkar, Prathamesh Deshmukh, Harshad Surdi, Bagvanth R. Sangala, S. S. Prabhu, Kailash C. Rustagi, Umesh V. Waghmare, Pushan Ayyub
Physical Review B, 2018
TiNF and Related Analogues of TiO 2 : A Combined Experimental and Theoretical Study
Mohd Monis Ayyub, Suchitra Prasad, Srinivasa Rao Lingampalli, Krishnappa Manjunath, Umesh V. Waghmare, C. N. R. Rao
Chemphyschem, 2018
Unusual electronic properties of a lowerature phase of Ag4SSe
Shidaling Matteppanavar, Nguyen Hai An Bui, Srinivasan Ramakrishnan, Megha Vagadia, Arumugam Thamizhavel, Arpita Paul, Umesh V. Waghmare, Andreas Schönleber, Sander van Smaalen
Physical Review Materials, 2018
Bonding in the metallic molecular solid α-Gallium
Richard C. Remsing, Jianwei Sun, Umesh V. Waghmare, Michael L. Klein
Molecular Physics, 2018
Stabilizing n-Type Cubic GeSe by Entropy-Driven Alloying of AgBiSe2: Ultralow Thermal Conductivity and Promising Thermoelectric Performance
Subhajit Roychowdhury, Tanmoy Ghosh, Raagya Arora, Umesh V. Waghmare, Kanishka Biswas
Angewandte Chemie International Edition, 2018
Co-Mo-P Based Electrocatalyst for Superior Reactivity in the Alkaline Hydrogen Evolution Reaction
Akila C. Thenuwara, Lakshay Dheer, Nuwan H. Attanayake, Qimin Yan, Umesh V. Waghmare, Daniel R. Strongin
Chemcatchem, 2018
Uniaxial compression of silicon nanoparticles: An atomistic study on the shape and size effects
D. Kilymis, C. Gérard, J. Amodeo, U.V. Waghmare, L. Pizzagalli
Acta Materialia, 2018
Experimental and first-principles studies of BiVO4/BiV1-xMnxO4-y n-n+ homojunction for efficient charge carrier separation in sunlight induced water splitting
Anupam Srivastav, Pawan Kumar, Anuradha Verma, York R. Smith, Vibha Rani Satsangi, Rohit Shrivastav, Umesh V. Waghmare, Sahab Dass
International Journal of Hydrogen Energy, 2018
Influence of dilute solute substitutions in Ni on its generalized stacking fault energies and ductility
Kaushlendra Kumar, R. Sankarasubramanian, Umesh V. Waghmare
Computational Materials Science, 2018
Localized Vibrations of Bi Bilayer Leading to Ultralow Lattice Thermal Conductivity and High Thermoelectric Performance in Weak Topological Insulator n- Type BiSe
Manisha Samanta, Koushik Pal, Provas Pal, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2018
Pressure induced band inversion, electronic and structural phase transitions in InTe: A combined experimental and theoretical study
V. Rajaji, Koushik Pal, Saurav Ch. Sarma, B. Joseph, Sebastian C. Peter, Umesh V. Waghmare, Chandrabhas Narayana
Physical Review B, 2018
Origin of the monolayer Raman signature in hexagonal boron nitride: A first-principles analysis
Jorge Ontaneda, Anjali Singh, Umesh V Waghmare, Ricardo Grau-Crespo
Journal of Physics Condensed Matter, 2018
Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: Experiments and theory
Satyendra Nath Gupta, Anjali Singh, Koushik Pal, D V S Muthu, C Shekhar, Moaz A Elghazali, Pavel G Naumov, Sergey A Medvedev, C Felser, U V Waghmare, A K Sood
Journal of Physics Condensed Matter, 2018
Soft Phonon Modes Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance in AgCuTe
Subhajit Roychowdhury, Manoj K. Jana, Jaysree Pan, Satya N. Guin, Dirtha Sanyal, Umesh V. Waghmare, Kanishka Biswas
Angewandte Chemie International Edition, 2018
Structural and Electronic Descriptors of Catalytic Activity of Graphene-Based Materials: First-Principles Theoretical Analysis
S. Sinthika, Umesh V. Waghmare, Ranjit Thapa
Small, 2018
Pressure-induced Lifshitz transition in NbP: Raman, x-ray diffraction, electrical transport, and density functional theory
Satyendra Nath Gupta, Anjali Singh, Koushik Pal, D. V. S. Muthu, C. Shekhar, Yanpeng Qi, Pavel G. Naumov, Sergey A. Medvedev, C. Felser, U. V. Waghmare, A. K. Sood
Physical Review B, 2018
Order-disorder structural phase transition and magnetocaloric effect in organic-inorganic halide hybrid (C2H5NH3)2CoCl4
Abhijit Sen, Soumyabrata Roy, Sebastian C. Peter, Arpita Paul, Umesh V. Waghmare, A. Sundaresan
Journal of Solid State Chemistry, 2018
Unique Features of the Photocatalytic Reduction of H2O and CO2 by New Catalysts Based on the Analogues of CdS, Cd4P2X3 (X = Cl, Br, I)
Anand Roy, Manjeet Chhetri, Suchitra Prasad, Umesh V. Waghmare, C. N. R. Rao
ACS Applied Materials and Interfaces, 2018
Tuning planar fault energies of Ni3Al with substitutional alloying: First-principles description for guiding rational alloy design
Kaushlendra Kumar, R. Sankarasubramanian, Umesh V. Waghmare
Scripta Materialia, 2018
Cd2NF, an analogue of CdO
Krishnappa Manjunath, Suchitra Prasad, Umesh V. Waghmare, C. N. R. Rao
Dalton Transactions, 2018
Low Thermal Conductivity and High Thermoelectric Performance in Sb and Bi Codoped GeTe: Complementary Effect of Band Convergence and Nanostructuring
Suresh Perumal, Pavithra Bellare, U. Sandhya Shenoy, Umesh V. Waghmare, Kanishka Biswas
Chemistry of Materials, 2017
Chemically exfoliated Mo S2 layers: Spectroscopic evidence for the semiconducting nature of the dominant trigonal metastable phase
Banabir Pal, Anjali Singh, Sharada G., Pratibha Mahale, Abhinav Kumar, S. Thirupathaiah, H. Sezen, M. Amati, Luca Gregoratti, Umesh V. Waghmare, D. D. Sarma
Physical Review B, 2017
Phonon-eigenspectrum-based formulation of the atomistic Green's function method
Sridhar Sadasivam, Umesh V. Waghmare, Timothy S. Fisher
Physical Review B, 2017
Is There a Lower Size Limit for Superconductivity?
Subhrangsu Sarkar, Nilesh Kulkarni, Ruta Kulkarni, Krishnamohan Thekkepat, Umesh Waghmare, Pushan Ayyub
Nano Letters, 2017
Raman anomalies as signatures of pressure induced electronic topological and structural transitions in black phosphorus: Experiments and theory
Satyendra Nath Gupta, Anjali Singh, Koushik Pal, Biswanath Chakraborti, D. V. S. Muthu, U. V. Waghmare, A. K. Sood
Physical Review B, 2017
Photochemical Water Splitting by Bismuth Chalcogenide Topological Insulators
Catherine R. Rajamathi, Uttam Gupta, Koushik Pal, Nitesh Kumar, Hao Yang, Yan Sun, Chandra Shekhar, Binghai Yan, Stuart Parkin, Umesh V. Waghmare, Claudia Felser, C. N. R. Rao
Chemphyschem, 2017
Origin of the thermal expansion anomaly in layered Bi2 X3 topological insulators: Ultrafast time-resolved pump-probe experiments and theory
Gyan Prakash, Koushik Pal, Manish Jain, U. V. Waghmare, A. K. Sood
Physical Review B, 2017
Effects of Aliovalent Anion Substitution on the Electronic Structures and Properties of ZnO and CdS
Sandhya Shenoy, Umesh V. Waghmare, S. R. Lingampalli, Anand Roy, C. N. R. Rao
Israel Journal of Chemistry, 2017
Machine Learning and Statistical Analysis for Materials Science: Stability and Transferability of Fingerprint Descriptors and Chemical Insights
Praveen Pankajakshan, Suchismita Sanyal, Onno E. de Noord, Indranil Bhattacharya, Arnab Bhattacharyya, Umesh Waghmare
Chemistry of Materials, 2017
Emergence of a weak topological insulator from the BixSey family
Kunjalata Majhi, Koushik Pal, Himanshu Lohani, Abhishek Banerjee, Pramita Mishra, Anil K. Yadav, R. Ganesan, B. R. Sekhar, Umesh V. Waghmare, P. S. Anil Kumar
Applied Physics Letters, 2017
Electronic structure and properties of Cd4As2Br3 and Cd4Sb2I3, analogues of CdSe and CdTe
Anand Roy, Suchitra, K. Manjunath, Tokeer Ahmad, Umesh V. Waghmare, C.N.R. Rao
Solid State Communications, 2017
Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe2
Manoj K. Jana, Koushik Pal, Avinash Warankar, Pankaj Mandal, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2017
Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian
Arpita Paul, Jianwei Sun, John P. Perdew, Umesh V. Waghmare
Physical Review B, 2017
Pressure-dependent semiconductor to semimetal and Lifshitz transitions in 2H-MoTe2: Raman and first-principles studies
Achintya Bera, Anjali Singh, D V S Muthu, U V Waghmare, A K Sood
Journal of Physics Condensed Matter, 2017
Activation of Oxygen in Ce2Zr2O7+x across pyrochlore to fluorite structural transformation: First-principles analysis
Asha Gupta, Anil Kumar, U. V. Waghmare, M. S. Hegde
Journal of Physical Chemistry C, 2017
Covalent Functionalization of Nanosheets of MoS2and MoSe2by Substituted Benzenes and Other Organic Molecules
Pratap Vishnoi, Archana Sampath, Umesh V. Waghmare, C. N. R. Rao
Chemistry A European Journal, 2017
Thermal Ripples in Model Molybdenum Disulfide Monolayers
Richard C. Remsing, Umesh V. Waghmare, Michael L. Klein
Zeitschrift Fur Anorganische Und Allgemeine Chemie, 2017
An enhanced Seebeck coefficient and high thermoelectric performance in p-Type in and Mg co-doped Sn1-:xPbxTe via the co-Adjuvant effect of the resonance level and heavy hole valence band
Subhajit Roychowdhury, U. Sandhya Shenoy, Umesh V. Waghmare, Kanishka Biswas
Journal of Materials Chemistry C, 2017
Oriented attachment growth of anisotropic meso/nanoscale MOFs: Tunable surface area and CO2 separation
Nivedita Sikdar, Meha Bhogra, Umesh V. Waghmare, Tapas Kumar Maji
Journal of Materials Chemistry A, 2017
Effects of Substitution of Aliovalent N3– and Cl– Ions in Place of O2– in ZnO: Properties of ZnO1–x–yNxCly (x, y = 0.0–0.5)
Srinivasa Rao Lingampalli, Suchitra Prasad, Krishnappa Manjunath, Mohd Monis Ayyub, Pratap Vishnoi, Umesh V. Waghmare, C. N. R. Rao
European Journal of Inorganic Chemistry, 2017
Electronic band-offsets across Cu2O/BaZrO3 heterojunction and its stable photo-electro-chemical response: First-principles theoretical analysis and experimental optimization
Dipika Sharma, Rishibrind Kumar Upadhyay, Biswarup Satpati, Vibha R. Satsangi, Rohit Shrivastav, Umesh V. Waghmare, Sahab Dass
Renewable Energy, 2017
Structure and Electron-Transport Properties of Anion-Deficient MoTe2: A Combined Experimental and Theoretical Study
Manoj K. Jana, Anjali Singh, Archana Sampath, C. N. R. Rao, Umesh V. Waghmare
Zeitschrift Fur Anorganische Und Allgemeine Chemie, 2016
Molecular dynamics simulations of chemically disordered ferroelectric (Ba,Sr)TiO3 with a semi-empirical effective Hamiltonian
Takeshi Nishimatsu, Anna Grünebohm, Umesh V. Waghmare, Momoji Kubo
Journal of the Physical Society of Japan, 2016
An improved d-band model of the catalytic activity of magnetic transition metal surfaces
Satadeep Bhattacharjee, Umesh V. Waghmare, Seung-Cheol Lee
Scientific Reports, 2016
Understanding the photoelectrochemical properties of nanostructured CeO2/Cu2O heterojunction photoanode for efficient photoelectrochemical water splitting
Dipika Sharma, Vibha R. Satsangi, Rohit Shrivastav, Umesh V. Waghmare, Sahab Dass
International Journal of Hydrogen Energy, 2016
High-temperature large-gap quantum anomalous Hall insulating state in ultrathin double perovskite films
Santu Baidya, Umesh V. Waghmare, Arun Paramekanti, Tanusri Saha-Dasgupta
Physical Review B, 2016
High Power Factor and Enhanced Thermoelectric Performance of SnTe-AgInTe2: Synergistic Effect of Resonance Level and Valence Band Convergence
Ananya Banik, U. Sandhya Shenoy, Sujoy Saha, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2016
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zenghui Yang, Arpita Paul, Umesh Waghmare, Xifan Wu, Michael L. Klein, John P. Perdew
Nature Chemistry, 2016
Structure and Properties of Cd4P2Cl3, an Analogue of CdS
Anand Roy, U. Sandhya Shenoy, K. Manjunath, Pratap Vishnoi, Umesh V. Waghmare, C. N. R. Rao
Journal of Physical Chemistry C, 2016
Nanostructured BaTiO3/Cu2O heterojunction with improved photoelectrochemical activity for H2 evolution: Experimental and first-principles analysis
Dipika Sharma, Sumant Upadhyay, Vibha R. Satsangi, Rohit Shrivastav, Umesh V. Waghmare, Sahab Dass
Applied Catalysis B Environmental, 2016
Zn2NF and Related Analogues of ZnO
Srinivasa Rao Lingampalli, Krishnappa Manjunath, Sandhya Shenoy, Umesh V. Waghmare, C. N. R. Rao
Journal of the American Chemical Society, 2016
Editorial
Pramana Journal of Physics, 2016
The Origin of Ultralow Thermal Conductivity in InTe: Lone-Pair-Induced Anharmonic Rattling
Manoj K. Jana, Koushik Pal, Umesh V. Waghmare, Kanishka Biswas
Angewandte Chemie International Edition, 2016
Structural, optical, and electronic properties of wide bandgap perovskites: Experimental and theoretical investigations
Naresh K. Kumawat, Madhvendra Nath Tripathi, Umesh Waghmare, Dinesh Kabra
Journal of Physical Chemistry A, 2016
Local ferroelectricity in thermoelectric SnTe above room temperature driven by competing phonon instabilities and soft resonant bonding
Leena Aggarwal, Ananya Banik, Shashwat Anand, Umesh V. Waghmare, Kanishka Biswas, Goutam Sheet
Journal of Materiomics, 2016
Effect of potassium doping on electronic structure and thermoelectric properties of topological crystalline insulator
Subhajit Roychowdhury, U. Sandhya Shenoy, Umesh V. Waghmare, Kanishka Biswas
Applied Physics Letters, 2016
Electronic structure and properties of layered gallium telluride
U. Sandhya Shenoy, Uttam Gupta, Deepa S. Narang, Dattatray J. Late, Umesh V. Waghmare, C.N.R. Rao
Chemical Physics Letters, 2016
Evidence of a pseudogap driven by competing orders of multi-band origin in the ferromagnetic superconductor Sr0.5Ce0.5FBiS2
Mohammad Aslam, Arpita Paul, Gohil S Thakur, Sirshendu Gayen, Ritesh Kumar, Avtar Singh, Shekhar Das, Ashok K Ganguli, Umesh V Waghmare, Goutam Sheet
Journal of Physics Condensed Matter, 2016
Crystal Structure and Band Gap Engineering in Polyoxometalate-Based Inorganic-Organic Hybrids
Soumyabrata Roy, Sumanta Sarkar, Jaysree Pan, Umesh V. Waghmare, R. Dhanya, Chandrabhas Narayana, Sebastian C. Peter
Inorganic Chemistry, 2016
Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the δ-NH4V4O10 electrode: A first-principles study
Tanmay Sarkar, Parveen Kumar, Mridula Dixit Bharadwaj, Umesh Waghmare
Physical Chemistry Chemical Physics, 2016
Ni-doped Cu2O thin films for solar-hydrogen generation: Experiments and first-principles analysis
Dipika Sharma, Sumant Upadhyay, Vibha R Satsangi, Rohit Shrivastav, Umesh V Waghmare, Sahab Dass
Advanced Science Letters, 2016
Aliovalent cation ordering, coexisting ferroelectric structures, and electric field induced phase transformation in lead-free ferroelectric Na0.5Bi0.5TiO3
Jaysree Pan, Manish K. Niranjan, Umesh V. Waghmare
Journal of Applied Physics, 2016
NH3 adsorption on PtM (Fe, Co, Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain
Satadeep Bhattacharjee, S.J. Yoo, Umesh V. Waghmare, S.C. Lee
Chemical Physics Letters, 2016
Electron-hole asymmetry in the electron-phonon coupling in top-gated phosphorene transistor
Biswanath Chakraborty, Satyendra Nath Gupta, Anjali Singh, Manabendra Kuiri, Chandan Kumar, D V S Muthu, Anindya Das, U V Waghmare, A K Sood
2d Materials, 2016
Pressure-induced phase transition in Bi2Se3 at 3 GPa: Electronic topological transition or not?
Achintya Bera, Koushik Pal, D V S Muthu, U V Waghmare, A K Sood
Journal of Physics Condensed Matter, 2016
Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at Nanoscale
Shashwat Anand, Krishnamohan Thekkepat, Umesh V. Waghmare
Nano Letters, 2016
Density functional theory simulation study on the hydroxylated hematite surfaces: Understanding its reactivity
Impc 2016 28th International Mineral Processing Congress, 2016
Superior performance of borocarbonitrides, BxCyNz, as stable, low-cost metal-free electrocatalysts for the hydrogen evolution reaction
Manjeet Chhetri, Somak Maitra, Himanshu Chakraborty, Umesh V. Waghmare, C. N. R. Rao
Energy and Environmental Science, 2016
A first-principles study of pressure-induced phase transformation in a rare-earth formate framework
Soumya S. Bhat, Wei Li, Anthony K. Cheetham, Umesh V. Waghmare, Upadrasta Ramamurty
Physical Chemistry Chemical Physics, 2016
Organic-inorganic hybrid PtCo nanoparticle with high electrocatalytic activity and durability for oxygen reduction
Namgee Jung, Satadeep Bhattacharjee, Sanjeev Gautam, Hee-Young Park, Jaeyune Ryu, Young-Hoon Chung, Sang-Young Lee, Injoon Jang, Jong Hyun Jang, Sae Hum Park, Dong Young Chung, Yung-Eun Sung, Keun-Hwa Chae, Umesh V Waghmare, Seung-Cheol Lee, Sung Jong Yoo
Npg Asia Materials, 2016
Tailoring of Electronic Structure and Thermoelectric Properties of a Topological Crystalline Insulator by Chemical Doping
Subhajit Roychowdhury, U. Sandhya Shenoy, Umesh V. Waghmare, Kanishka Biswas
Angewandte Chemie International Edition, 2015
Anomalies and synergy in the caloric effects of magnetoelectrics
Shashwat Anand, Umesh V Waghmare
Materials Research Express, 2015
Ordered Pd2Ge Intermetallic Nanoparticles as Highly Efficient and Robust Catalyst for Ethanol Oxidation
Sumanta Sarkar, Rajkumar Jana, Suchitra, Umesh V. Waghmare, Balamurugan Kuppan, S. Sampath, Sebastian C. Peter
Chemistry of Materials, 2015
Theoretical Prediction of a Stable 2D Crystal of Vanadium Porphyrin: A Half-Metallic Ferromagnet
Harish K. Singh, Pawan Kumar, Umesh V. Waghmare
Journal of Physical Chemistry C, 2015
Controlled confinement of half-metallic two-dimensional electron gas in BaTiO3/Ba2FeReO6/BaTiO3 heterostructures: A first-principles study
Santu Baidya, Umesh V. Waghmare, Arun Paramekanti, Tanusri Saha-Dasgupta
Physical Review B Condensed Matter and Materials Physics, 2015
Effect of Nitrogen Substitution in V2O3 on the Metal-Insulator Transition
Nitesh Kumar, M. B. Sreedhara, Summayya Kouser, Umesh V. Waghmare, C. N. R. Rao
Chemphyschem, 2015
2D-GaS as a Photocatalyst for Water Splitting to Produce H2
Summayya Kouser, Anagha Thannikoth, Uttam Gupta, Umesh V. Waghmare, C. N. R. Rao
Small, 2015
1H and 1T polymorphs, structural transitions and anomalous properties of (Mo,W)(S,Se)2 monolayers: First-principles analysis
Anjali Singh, Sharmila N Shirodkar, Umesh V Waghmare
2d Materials, 2015
Spin-orbit interaction, spin-phonon coupling, and anisotropy in the giant magnetoelastic effect in YMnO3
Arpita Paul, Priya Sharma, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2015
A combined experimental and theoretical study of the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2
Manoj K Jana, Anjali Singh, Dattatray J Late, Catherine R Rajamathi, Kanishka Biswas, Claudia Felser, Umesh V Waghmare, C N R Rao
Journal of Physics Condensed Matter, 2015
Extraordinary Changes in the Electronic Structure and Properties of CdS and ZnS by Anionic Substitution: Cosubstitution of P and Cl in Place of S
Summayya Kouser, S. R. Lingampalli, P. Chithaiah, Anand Roy, Sujoy Saha, Umesh V. Waghmare, C. N. R. Rao
Angewandte Chemie International Edition, 2015
Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na10GeP2S12
Vinay S. Kandagal, Mridula Dixit Bharadwaj, Umesh V. Waghmare
Journal of Materials Chemistry A, 2015
Pressure-induced structural phase transitions and phonon anomalies in Re O3: Raman and first-principles study
D. V. S. Muthu, Pallavi Teredesai, S. Saha, Suchitra, U. V. Waghmare, A. K. Sood, C. N. R. Rao
Physical Review B Condensed Matter and Materials Physics, 2015
Spray pyrolytically deposited Fe-doped Cu2O thin films for solar hydrogen generation: Experiments & first-principles analysis
Sumant Upadhyay, Dipika Sharma, Vibha R. Satsangi, Rohit Shrivastav, Umesh V. Waghmare, Sahab Dass
Materials Chemistry and Physics, 2015
Smaller is Plastic: Polymorphic Structures and Mechanism of Deformation in Nanoscale hcp Metals
Meha Bhogra, U. Ramamurty, Umesh V. Waghmare
Nano Letters, 2015
Guest editorial
Pramana Journal of Physics, 2015
Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: A first-principles investigation
Sharmila N. Shirodkar, Umesh V. Waghmare, Timothy S. Fisher, Ricardo Grau-Crespo
Physical Chemistry Chemical Physics, 2015
Effect of nitrogen and fluorine co-substitution on the structure and magnetic properties of Cr2O3
Jaysree Pan, Umesh V. Waghmare, Nitesh Kumar, C. O. Ehi‐Eromosele, C. N. R. Rao
Chemphyschem, 2015
Mechanism of Charge Transfer in Olivine-Type LiFeSiO4 and LiFe0.5M0.5SiO4 (M = Mg or Al) Cathode Materials: First-Principles Analysis
Tanmay Sarkar, Mridula Dixit Bharadwaj, Umesh V. Waghmare, Parveen Kumar
Journal of Physical Chemistry C, 2015
Site preference of NH3-adsorption on Co, Pt and CoPt surfaces: the role of charge transfer, magnetism and strain
S. Bhattacharjee, K. Gupta, N. Jung, S. J. Yoo, U. V. Waghmare, S. C. Lee
Physical Chemistry Chemical Physics, 2015
Electron-phonon coupling and thermal conductance at a metal-semiconductor interface: First-principles analysis
Sridhar Sadasivam, Umesh V. Waghmare, Timothy S. Fisher
Journal of Applied Physics, 2015
Ambient stable tetragonal and orthorhombic phases in penta-twinned bipyramidal au microcrystals
Gangaiah Mettela, Meha Bhogra, Umesh V. Waghmare, Giridhar U. Kulkarni
Journal of the American Chemical Society, 2015
Effect of oxygen vacancies on the elastic properties of zinc oxide: A first-principles investigation
Soumya S. Bhat, Umesh V. Waghmare, Upadrasta Ramamurty
Computational Materials Science, 2015
The effect of γ-γ' interface on the tensile and shear strengths of nickel-based superalloys: A first-principles study
Kaushlendra Kumar, R. Sankarasubramanian, Umesh V. Waghmare
Computational Materials Science, 2015
Mg alloying in SnTe facilitates valence band convergence and optimizes thermoelectric properties
Ananya Banik, U. Sandhya Shenoy, Shashwat Anand, Umesh V. Waghmare, Kanishka Biswas
Chemistry of Materials, 2015
Phonon eigenspectrum-based formulation of the atomistic green’s function method
Sridhar Sadasivam, Umesh V. Waghmare, Timothy S. Fisher
International Symposium on Advances in Computational Heat Transfer, 2015
Thermoelectric properties of materials with nontrivial electronic topology
Koushik Pal, Shashwat Anand, Umesh V. Waghmare
Journal of Materials Chemistry C, 2015
First-principles theory, coarse-grained models, and simulations of ferroelectrics
Umesh V. Waghmare
Accounts of Chemical Research, 2014
Improved photoelectrochemical water splitting performance of Cu2O/SrTiO3 heterojunction photoelectrode
Dipika Sharma, Sumant Upadhyay, Vibha R. Satsangi, Rohit Shrivastav, Umesh V. Waghmare, Sahab Dass
Journal of Physical Chemistry C, 2014
Temperature-dependent stability of stacking faults in Al, Cu and Ni: First-principles analysis
Meha Bhogra, U Ramamurty, Umesh V Waghmare
Journal of Physics Condensed Matter, 2014
Structural instabilities and wrinkles at the grain boundaries in 2-D h-BN: A first-principles analysis
Anjali Singh, Umesh V. Waghmare
Physical Chemistry Chemical Physics, 2014
Temperature dependent reversible p - N - p type conduction switching with colossal change in thermopower of semiconducting AgCuS
Satya N. Guin, Jaysree Pan, Arghya Bhowmik, Dirtha Sanyal, Umesh V. Waghmare, Kanishka Biswas
Journal of the American Chemical Society, 2014
Characterization of few-layer 1T-MoSe2 and its superior performance in the visible-light induced hydrogen evolution reaction
Uttam Gupta, B. S. Naidu, Urmimala Maitra, Anjali Singh, Sharmila N. Shirodkar, Umesh V. Waghmare, C. N. R. Rao
APL Materials, 2014
Strain induced Z 2 topological insulating state of β-As 2Te3
Koushik Pal, Umesh V. Waghmare
Applied Physics Letters, 2014
Extraordinary attributes of 2-dimensional MoS2 nanosheets
C.N.R. Rao, Urmimala Maitra, Umesh V. Waghmare
Chemical Physics Letters, 2014
Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids
Divya Srivastava, Umesh V. Waghmare, Subir K. Sarkar
Journal of Chemical Physics, 2014
High tunability of the work function of (001) surface of ReO3 with O-vacancies: First principles analysis
Suchitra, Jaysree Pan, Umesh V. Waghmare
Journal of Applied Physics, 2014
Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI3: A combined experimental and theoretical study
T R Devidas, N V Chandra Shekar, C S Sundar, P Chithaiah, Y A Sorb, V S Bhadram, N Chandrabhas, K Pal, U V Waghmare, C N R Rao
Journal of Physics Condensed Matter, 2014
Thermal expansion, anharmonicity and temperature-dependent Raman spectra of single- and few-layer MoSe2 and WSe2
Dattatray J. Late, Sharmila N. Shirodkar, Umesh V. Waghmare, Vinayak P. Dravid, C. N. R. Rao
Chemphyschem, 2014
First-principles study of structure, vibrational, and elastic properties of stoichiometric and calcium-deficient hydroxyapatite
Soumya S. Bhat, Umesh V. Waghmare, Upadrasta Ramamurty
Crystal Growth and Design, 2014
Composition-dependent photoluminescence and electronic structure of 2-dimensional borocarbonitrides, BCXN (x=1, 5)
Kota Moses, Sharmila N Shirodkar, U V Waghmare, C N R Rao
Materials Research Express, 2014
Adsorption and splitting of H2S on 2D-ZnO1-xNy: First-principles analysis
Summayya Kouser, Umesh V. Waghmare, Nacir Tit
Physical Chemistry Chemical Physics, 2014
Emergence of ferroelectricity at a metal-semiconductor transition in a 1T monolayer of MoS2
Sharmila N. Shirodkar, Umesh V. Waghmare
Physical Review Letters, 2014
Metastable phase selection and low-temperature plasticity in chemically synthesized amorphous Al2O3-ZrO2 and Al2O3-Y2O3
Oxide Nanostructures Growth Microstructures and Properties, 2014
The nature of the structural phase transition from the hexagonal (4H) phase to the cubic (3C) phase of silver
Indrani Chakraborty, Sharmila N Shirodkar, Smita Gohil, Umesh V Waghmare, Pushan Ayyub
Journal of Physics Condensed Matter, 2014
Tuning electrochemical potential of LiCoO2 with cation substitution: First-principles predictions and electronic origin
Arun Kumar Varanasi, Arghya Bhowmik, Tanmay Sarkar, Umesh V. Waghmare, Mridula Dixit Bharadwaj
Ionics, 2014
First principles analysis of graphene and its ability to maintain long-ranged interaction with H2S
Vinay I. Hegde, Sharmila N. Shirodkar, Nacir Tit, Umesh V. Waghmare, Zain H. Yamani
Surface Science, 2014
Universal binding energy relation for cleaved and structurally relaxed surfaces
Aarti Srirangarajan, Aditi Datta, Appala Naidu Gandi, U Ramamurty, U V Waghmare
Journal of Physics Condensed Matter, 2014
A stable, quasi-2D modification of silver: Optical, electronic, vibrational and mechanical properties, and first principles calculations
Indrani Chakraborty, Sharmila N Shirodkar, Smita Gohil, Umesh V Waghmare, Pushan Ayyub
Journal of Physics Condensed Matter, 2014
Competing cation-anion interactions and noncentrosymmetry in metal oxide-fluorides: A first-principles theoretical study
Abhishek Kumar Mishra, Michael R. Marvel, Kenneth R. Poeppelmeier, Umesh V. Waghmare
Crystal Growth and Design, 2014
Contribution of stacking fault in lowering the theoretical density of nickel
Joy Mittra, Umesh V. Waghmare, Ashok Arya, Gautam K. Dey
Computational Materials Science, 2014
Experimental and first-principles theoretical studies on Ag-doped cuprous oxide as photocathode in photoelectrochemical splitting of water
Sumant Upadhyay, Dipika Sharma, Nirupama Singh, Vibha R. Satsangi, Rohit Shrivastav, Umesh V. Waghmare, Sahab Dass
Journal of Materials Science, 2014
Processing of alumina-rich iron ore slimes: Is the selective dispersion-flocculation-flotation the solution we are looking for the challenging problem facing the indian iron and steel industry?
Vinay Jain, Beena Rai, Umesh V. Waghmare, Venugopal Tammishetti, Pradip
Transactions of the Indian Institute of Metals, 2013
Stacking faults and mechanical behavior beyond the elastic limit of an imidazole-based metal organic framework: ZIF-8
Vinay I. Hegde, Jin-Chong Tan, Umesh V. Waghmare, Anthony K. Cheetham
Journal of Physical Chemistry Letters, 2013
Platinum ion-doped TiO2: High catalytic activity of Pt 2+ with Oxide Ion Vacancy in Ti4+1-xPt 2+xO2- x Compared to Pt4+ without Oxide Ion Vacancy in Ti4+1-xPt4+ xO2
Bhaskar Devu Mukri, Umesh V. Waghmare, M. S. Hegde
Chemistry of Materials, 2013
Synthesis, characterization, photocatalysis, and varied properties of TiO2 cosubstituted with nitrogen and fluorine
Nitesh Kumar, Urmimala Maitra, Vinay I. Hegde, Umesh V. Waghmare, A. Sundaresan, C. N. R. Rao
Inorganic Chemistry, 2013
Origins of electrochemical performance of olivine phosphate as cathodes in Li-ion batteries: Charge transfer, spin-state, and structural distortion
Arghya Bhowmik, Tanmay Sarkar, Arun Kumar Varanasi, Umesh V. Waghmare, Mridula Dixit Bharadwaj
Journal of Renewable and Sustainable Energy, 2013
Effect of co-substitution of nitrogen and fluorine in BaTiO3 on ferroelectricity and other properties
Nitesh Kumar, Jaysree Pan, N Aysha, Umesh V Waghmare, A Sundaresan, C N R Rao
Journal of Physics Condensed Matter, 2013
Remarkable properties of ZnO heavily substituted with nitrogen and fluorine, ZnO1-x(N,F)x
Rana Saha, Srikanth Revoju, Vinay I. Hegde, Umesh V. Waghmare, A. Sundaresan, C. N. R. Rao
Chemphyschem, 2013
Ferroelectric domains and diffuse transitions in ultrathin films of PbTiO3: Effects of strain and electrodes
Summayya Kouser, Takeshi Nishimatsu, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2013
Effect of high-temperature shock-wave compression on few-layer MoS 2, WS2 and MoSe2
K. Vasu, H.S.S.R. Matte, Sharmila N. Shirodkar, V. Jayaram, K.P.J. Reddy, Umesh V. Waghmare, C.N.R. Rao
Chemical Physics Letters, 2013
Charge-transfer interaction between few-layer MoS2 and tetrathiafulvalene
Sunita Dey, H. S. S. Ramakrishna Matte, Sharmila N. Shirodkar, Umesh V. Waghmare, C. N. R. Rao
Chemistry an Asian Journal, 2013
Multiferroics with magnetoelectric coupling
Umesh V. Waghmare
Functional Metal Oxides New Science and Novel Applications, 2013
Sensing behavior of atomically thin-layered MoS2 transistors
Dattatray J. Late, Yi-Kai Huang, Bin Liu, Jagaran Acharya, Sharmila N. Shirodkar, Jiajun Luo, Aiming Yan, Daniel Charles, Umesh V. Waghmare, Vinayak P. Dravid, C. N. R. Rao
ACS Nano, 2013
Multiferroic behavior in elemental selenium below 40 K: Effect of electronic topology
Anirban Pal, Sharmila N. Shirodkar, Smita Gohil, Shankar Ghosh, Umesh V. Waghmare, Pushan Ayyub
Scientific Reports, 2013
Theoretical and experimental investigation of Raman modes, ferroelectric and dielectric properties of relaxor Na0.5Bi0.5TiO 3
Manish K. Niranjan, T. Karthik, Saket Asthana, Jaysree Pan, Umesh V. Waghmare
Journal of Applied Physics, 2013
Exploring the color of transition metal ions in irregular coordination geometries: New colored inorganic oxides based on the spiroffite structure, Zn2-xMxTe3O8 (M = Co, Ni, Cu)
S. Tamilarasan, Debajit Sarma, S. Bhattacharjee, U. V. Waghmare, S. Natarajan, J. Gopalakrishnan
Inorganic Chemistry, 2013
Borocarbonitrides, BxCyNz
Nitesh kumar, Kota Moses, K. Pramoda, Sharmila N. Shirodkar, Abhishek Kumar Mishra, Umesh V. Waghmare, A. Sundaresan, C. N. R. Rao
Journal of Materials Chemistry A, 2013
Pressure induced structural phase transformation in TiN: A first-principles study
Soumya S. Bhat, Umesh V. Waghmare, U. Ramamurty
Journal of Applied Physics, 2013
Sharp Raman anomalies and broken adiabaticity at a pressure induced transition from band to topological insulator in Sb2Se3
Achintya Bera, Koushik Pal, D. V. S. Muthu, Somaditya Sen, Prasenjit Guptasarma, U. V. Waghmare, A. K. Sood
Physical Review Letters, 2013
Graphene: A reusable substrate for unprecedented adsorption of pesticides
Shihabudheen M. Maliyekkal, T. S. Sreeprasad, Deepti Krishnan, Summayya Kouser, Abhishek Kumar Mishra, Umesh V. Waghmare, T. Pradeep
Small, 2013
Domain formation and dielectric response in PbTiO3: A first-principles free-energy landscape analysis
Anil Kumar, Karin M. Rabe, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2013
Graphene V: Recent Advances in Studies of Graphene and Graphene analogues
A.K. Sood, L. Brey, T. Enoki, M. Pimenta, Umesh Waghmare
Solid State Communications, 2013
Electrochemical potentials of layered oxide and olivine phosphate with aluminum substitution: A first principles study
ARUN KUMAR VARANASI, PHANI KANTH SANAGAVARAPU, ARGHYA BHOWMIK, MRIDULA DIXIT BHARADWAJ, BALASUBRAMANIAN NARAYANA, UMESH V WAGHMARE, DIPTI DEODHARE, ALIND SHARMA
Bulletin of Materials Science, 2013
Stone-Wales Defects in Graphene and Related Two-Dimensional Nanomaterials
Sharmila N. Shirodkar, Umesh V. Waghmare
Graphene Synthesis Properties and Phenomena, 2012
Activation of lattice oxygen of TiO2 by Pd2+ ion: Correlation of low-temperature CO and hydrocarbon oxidation with structure of Ti1- xPdxO2- x (x = 0.01-0.03)
Bhaskar Devu Mukri, Gargi Dutta, Umesh V. Waghmare, M. S. Hegde
Chemistry of Materials, 2012
Molecular modelling based selection & design of selective reagents for beneficiation of alumina rich iron ore slimes
26th International Mineral Processing Congress Impc 2012 Innovative Processing for Sustainable Growth Conference Proceedings, 2012
Radiation induced changes in electronic and dielectric properties of polyoxymethylene
H. R. Sreepad, H. R. Ravi, Khaleel Ahmed, Umesh V. Waghmare
Aip Conference Proceedings, 2012
First-principles study of structure and properties of the cyclic pentamer of formaldehyde
H. R. Sreepad, H. R. Ravi, K.P. S.S. Hembram, Umesh V. Waghmare
Aip Conference Proceedings, 2012
Interfaces in Ni-base superalloys and implications for mechanical behavior and environmental embrittlement: A first-principles study
Proceedings of the International Symposium on Superalloys, 2012
Molecular dynamics simulation of 90° ferroelectric domains in PbTiO3
Takeshi Nishimatsu, Kenta Aoyagi, Takanori Kiguchi, Toyohiko J. Konno, Yoshiyuki Kawazoe, Hiroshi Funakubo, Anil Kumar, Umesh V. Waghmare
Journal of the Physical Society of Japan, 2012
Relation between the work function and Young's modulus of RhSi and estimate of Schottky-barrier height at RhSi/Si interface: An ab-initio study
Manish K. Niranjan, Umesh V. Waghmare
Journal of Applied Physics, 2012
Multiferroic and magnetoelectric nature of GaFeO 3, AlFeO 3 and related oxides
Rana Saha, Ajmala Shireen, Sharmila N. Shirodkar, Umesh V. Waghmare, A. Sundaresan, C.N.R. Rao
Solid State Communications, 2012
Thermoelectric properties of HfN/ScN metal/semiconductor superlattices: A first-principles study
Bivas Saha, Timothy D Sands, Umesh V Waghmare
Journal of Physics Condensed Matter, 2012
Interfaces in Ni-Based Superalloys and Implications for Mechanical Behavior and Environmental Embrittlement: A First-Principles Study
Suchismita Sanyal, Umesh V. Waghmare, Timothy Hanlon, Ernest L. Hall, PR Subramanian, Michael F.X. Gigliotti
Superalloys 2012, 2012
Electronic and vibrational signatures of Stone-Wales defects in graphene: First-principles analysis
Sharmila N. Shirodkar, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2012
Superstructure of self-aligned hexagonal GaN nanorods formed on nitrided Si(111) surface
Praveen Kumar, Mohit Tuteja, Manoj Kesaria, U. V. Waghmare, S. M. Shivaprasad
Applied Physics Letters, 2012
Dielectric and piezoelectric responses of nylon-7: A first-principles study
Sampson K. Adjokatse, Abhishek Kumar Mishra, Umesh V. Waghmare
Polymer, 2012
Coupled phonons, magnetic excitations, and ferroelectricity in AlFeO 3: Raman and first-principles studies
Pradeep Kumar, Achintya Bera, D. V. S. Muthu, Sharmila N. Shirodkar, Rana Saha, Ajmala Shireen, A. Sundaresan, U. V. Waghmare, A. K. Sood, C. N. R. Rao
Physical Review B Condensed Matter and Materials Physics, 2012
Symmetry-dependent phonon renormalization in monolayer MoS 2 transistor
Biswanath Chakraborty, Achintya Bera, D. V. S. Muthu, Somnath Bhowmick, U. V. Waghmare, A. K. Sood
Physical Review B Condensed Matter and Materials Physics, 2012
Near-room-temperature colossal magnetodielectricity and multiglass properties in partially disordered La 2NiMnO 6
D. Choudhury, P. Mandal, R. Mathieu, A. Hazarika, S. Rajan, A. Sundaresan, U. V. Waghmare, R. Knut, O. Karis, P. Nordblad, D. D. Sarma
Physical Review Letters, 2012
Simulation of crystals with chemical disorder at lattice sites
Beena Rai
Molecular Modeling for the Design of Novel Performance Chemicals and Materials, 2012
Enhanced photoelectrochemical response of BaTiO 3 with Fe doping: Experiments and first-principles analysis
Sumant Upadhyay, Jaya Shrivastava, Anjana Solanki, Surbhi Choudhary, Vidhika Sharma, Pushpendra Kumar, Nirupama Singh, Vibha R. Satsangi, Rohit Shrivastav, Umesh V. Waghmare, Sahab Dass
Journal of Physical Chemistry C, 2011
Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study
A. Datta, A. Srirangarajan, U.V. Waghmare, U. Ramamurty, A.C. To
Computational Materials Science, 2011
Molecular charge-transfer interaction with single-layer graphene
Dattatray J. Late, Anupama Ghosh, Biswanath Chakraborty, A.K. Sood, Umesh V. Waghmare, C.N.R. Rao
Journal of Experimental Nanoscience, 2011
Remarkable uptake of CO2 and CH4 by graphene-like borocarbonitrides, BxCyNz
Nitesh Kumar, K. S. Subrahmanyam, Piyush Chaturbedy, Kalyan Raidongia, Achutharao Govindaraj, Kailash P. S. S. Hembram, Abhishek K. Mishra, Umesh V. Waghmare, C. N. R. Rao
Chemsuschem, 2011
Synthetic approaches to borocarbonitrides, BCxN (x=1-2)
Nitesh Kumar, Kalyan Raidongia, Abhishek K. Mishra, Umesh V. Waghmare, A. Sundaresan, C.N.R. Rao
Journal of Solid State Chemistry, 2011
Phase transitions of AlFeO3 and GaFeO3 from the chiral orthorhombic (Pna 21) structure to the rhombohedral (R 3̄ c) structure
Rana Saha, Ajmala Shireen, Sharmila N. Shirodkar, Mukta Shashi Singh, Umesh V. Waghmare, A. Sundaresan, C. N. R. Rao
Inorganic Chemistry, 2011
Tuning of dielectric properties and magnetism of SrTiO3 by site-specific doping of Mn
D. Choudhury, S. Mukherjee, P. Mandal, A. Sundaresan, U. V. Waghmare, S. Bhattacharjee, R. Mathieu, P. Lazor, O. Eriksson, B. Sanyal, P. Nordblad, A. Sharma, S. V. Bhat, O. Karis, D. D. Sarma
Physical Review B Condensed Matter and Materials Physics, 2011
First-principles study of electronic and dielectric properties of polyoxymethylene
H. R. Sreepad, K. P. S. S. Hembram, Umesh V. Waghmare, Alka B. Garg, R. Mittal, R. Mukhopadhyay
Aip Conference Proceedings, 2011
Effect of Cr and Mn ions on the structure and magnetic properties of GaFeO3: Role of the substitution site
Rana Saha, Ajmala Shireen, Sharmila N. Shirodkar, Umesh V. Waghmare, A. Sundaresan, C.N.R. Rao
Journal of Solid State Chemistry, 2011
Novel hexagonal polytypes of silver: Growth, characterization and first-principles calculations
Indrani Chakraborty, Daniel Carvalho, Sharmila N Shirodkar, Sandeep Lahiri, Somnath Bhattacharyya, Rajarshi Banerjee, Umesh Waghmare, Pushan Ayyub
Journal of Physics Condensed Matter, 2011
Phase separation and surface segregation in ceria-zirconia solid solutions
Ricardo Grau-Crespo, Nora H. de Leeuw, Said Hamad, Umesh V. Waghmare
Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences, 2011
Raman evidence for the superconducting gap and spin-phonon coupling in the superconductor Ca(Fe0.95Co0.05)2As2
Pradeep Kumar, Achintya Bera, D V S Muthu, Anil Kumar, U V Waghmare, L Harnagea, C Hess, S Wurmehl, S Singh, B Büchner, A K Sood
Journal of Physics Condensed Matter, 2011
Adsorption of water on TiN (1 0 0), (1 1 0) and (1 1 1) surfaces: A first-principles study
Suchismita Sanyal, Umesh V. Waghmare, James A. Ruud
Applied Surface Science, 2011
First-principles analysis of ZrN/ScN metal/semiconductor superlattices for thermoelectric energy conversion
Bivas Saha, Timothy D. Sands, Umesh V. Waghmare
Journal of Applied Physics, 2011
Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study
Bivas Saha, Timothy D. Sands, Umesh V. Waghmare
Journal of Applied Physics, 2011
First-principles investigation of the atomic and electronic structure and magnetic moments in gold nanoclusters
Savita S. Pundlik, Kaushik Kalyanaraman, Umesh V. Waghmare
Journal of Physical Chemistry C, 2011
Piezoelectrics by design: A route through short-period Perovskite superlattices
Hena Das, Umesh V. Waghmare, Tanusri Saha-Dasgupta
Journal of Applied Physics, 2011
Electron energy loss spectroscopy of ZnO nanocrystals with different oxygen vacancy concentrations
K. Dileep, L. S. Panchakarla, K. Balasubramanian, U. V. Waghmare, R. Datta
Journal of Applied Physics, 2011
Structure and magnetic properties of the Al1-xGa xFeO3 family of oxides: A combined experimental and theoretical study
Rana Saha, Ajmala Shireen, A.K. Bera, Sharmila N. Shirodkar, Y. Sundarayya, Nandakumar Kalarikkal, S.M. Yusuf, Umesh V. Waghmare, A. Sundaresan, C.N.R Rao
Journal of Solid State Chemistry, 2011
Chemical storage of hydrogen in few-layer graphene
K. S. Subrahmanyam, Prashant Kumar, Urmimala Maitra, A. Govindaraj, K. P. S. S. Hembram, Umesh V. Waghmare, C. N. R. Rao
Proceedings of the National Academy of Sciences of the United States of America, 2011
Temperature effects on the Raman spectra of graphenes: Dependence on the number of layers and doping
Dattatray J Late, Urmimala Maitra, L S Panchakarla, Umesh V Waghmare, C N R Rao
Journal of Physics Condensed Matter, 2011
Vibrations and buckling of uni-axially strained graphene and BN-monolayer: A first-principles study
K. P. S. S. Hembram, Umesh V. Waghmare
Graphene and Its Fascinating Attributes, 2011
Ni/boride interfaces and environmental embrittlement in Ni-based superalloys: A first-principles study
Suchismita Sanyal, Umesh V. Waghmare, Timothy Hanlon, Ernest L. Hall
Materials Science and Engineering A, 2011
CO adsorption on ionic Pt, Pd and Cu sites in Ce1? ×M×O2?ω (M=Pt2+, Pd2+, Cu2+)
GARGI DUTTA, ASHA GUPTA, UMESH V WAGHMARE, M S HEGDE
Journal of Chemical Sciences, 2011
Theory of ferroelectricity and size effects in thin films
Umesh V. Waghmare
Thin Film Metal Oxides Fundamentals and Applications in Electronics and Energy, 2010
Band gap and chemically ordered domain structure of a graphene analogue BxCyNz
K. Venu, S. Kanuri, K. Raidongia, K.P.S.S. Hembram, U.V. Waghmare, R. Datta
Solid State Communications, 2010
Effects of Zr and Ti doping on the dielectric response of CeO2: A comparative first-principles study
Gargi Dutta, Srijan Kumar Saha, Umesh V. Waghmare
Solid State Communications, 2010
Elastic and structural instability of cubic Sn3 N4 and C3 N4 under pressure
Gopal K. Pradhan, Anil Kumar, S. K. Deb, Umesh V. Waghmare, Chandrabhas Narayana
Physical Review B Condensed Matter and Materials Physics, 2010
Dopant-vacancy binding effects in Li-doped magnesium hydride
Kyle C. Smith, Timothy S. Fisher, Umesh V. Waghmare, Ricardo Grau-Crespo
Physical Review B Condensed Matter and Materials Physics, 2010
First-principles accurate total energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: Consequences for structural transition temperatures
Takeshi Nishimatsu, Masaya Iwamoto, Yoshiyuki Kawazoe, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2010
Electric and magnetic polarizabilities of hexagonal Ln 2CuTiO6(Ln=Y, Dy, Ho, Er, and Yb)
Debraj Choudhury, Abhijit Hazarika, Adyam Venimadhav, Chandrasekhar Kakarla, Kris T. Delaney, P. Sujatha Devi, P. Mondal, R. Nirmala, J. Gopalakrishnan, Nicola A. Spaldin, Umesh V. Waghmare, D. D. Sarma
Physical Review B Condensed Matter and Materials Physics, 2010
First-principles analysis of electron correlation, spin ordering and phonons in the normal state of FeSe1-x
Anil Kumar, Pradeep Kumar, Umesh V Waghmare, A K Sood
Journal of Physics Condensed Matter, 2010
Correlation of oxygen storage capacity and structural distortion in transition-metal-, noble-metal-, and rare-earth-ion-substituted CeO2 from first principles calculation
Asha Gupta, U. V. Waghmare, M. S. Hegde
Chemistry of Materials, 2010
Intrinsic buckling strength of graphene: First-principles density functional theory calculations
Sandeep Kumar, K. P. S. S. Hembram, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2010
First-principles free energies and Ginzburg-Landau theory of domains and ferroelectric phase transitions in BaTiO3
Anil Kumar, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2010
Silicene and transition metal based materials: Prediction of a two-dimensional piezomagnet
Nelson Y Dzade, Kingsley O Obodo, Sampson K Adjokatse, Akosa C Ashu, Emmanuel Amankwah, Clement D Atiso, Abdulhakeem A Bello, Emmanuel Igumbor, Stany B Nzabarinda, Joshua T Obodo, Anthony O Ogbuu, Olu Emmanuel Femi, Josephine O Udeigwe, Umesh V Waghmare
Journal of Physics Condensed Matter, 2010
First-principles understanding of environmental embrittlement of the Ni/Ni3Al interface
Suchismita Sanyal, Umesh V. Waghmare, P.R. Subramanian, Michael F.X. Gigliotti
Scripta Materialia, 2010
Temperature-dependent Raman study of a CeFeAsO0.9F0.1 superconductor: Crystal field excitations, phonons and their coupling
Pradeep Kumar, Anil Kumar, Surajit Saha, D V S Muthu, J Prakash, U V Waghmare, A K Ganguli, A K Sood
Journal of Physics Condensed Matter, 2010
Chemical control of polar behavior in bicomponent short-period superlattices
Hena Das, Nicola A. Spaldin, Umesh V. Waghmare, T. Saha-Dasgupta
Physical Review B Condensed Matter and Materials Physics, 2010
Effect of NaNbO3 substitution on the quantum paraelectric behavior of CaTiO3
Saurabh Tripathi, Anil Kumar, Umesh V. Waghmare, Dhananjai Pandey
Physical Review B Condensed Matter and Materials Physics, 2010
Structure of Ce1-x Snx O2 and its relation to oxygen storage property from first-principles analysis
Asha Gupta, Anil Kumar, M. S. Hegde, U. V. Waghmare
Journal of Chemical Physics, 2010
Unusual dielectric response in B-site size-disordered hexagonal transition metal oxides
Debraj Choudhury, Adyam Venimadhav, Chandrasekhar Kakarla, Kris T. Delaney, P. Sujatha Devi, P. Mondal, R. Nirmala, J. Gopalakrishnan, Nicola A. Spaldin, Umesh V. Waghmare, D. D. Sarma
Applied Physics Letters, 2010
Anisotropy of the Stone-Wales defect and warping of graphene nanoribbons: A first-principles analysis
Somnath Bhowmick, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2010
Anomalous Raman scattering from phonons and electrons of superconducting FeSe0.82
Pradeep Kumar, Anil Kumar, Surajit Saha, D.V.S. Muthu, J. Prakash, S. Patnaik, U.V. Waghmare, A.K. Ganguli, A.K. Sood
Solid State Communications, 2010
Graphene analogues of BN: Novel synthesis and properties
Angshuman Nag, Kalyan Raidongia, Kailash P. S. S. Hembram, Ranjan Datta, Umesh V. Waghmare, C. N. R. Rao
ACS Nano, 2010
Interaction of small gold clusters with carbon nanotube bundles: Formation of gold atomic chains
J Deepak, T Pradeep, U V Waghmare
Journal of Physics Condensed Matter, 2010
Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study
Bivas Saha, Jagaran Acharya, Timothy D. Sands, Umesh V. Waghmare
Journal of Applied Physics, 2010
Polytypism and stacking disorders in nickel hydroxide: A first-principles study
Madhvendra Nath Tripathi, Umesh Vasudeo Waghmare, Thimmasandra Narayan Ramesh, P. Vishnu Kamath
Journal of the Electrochemical Society, 2010
Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges
Joydeep Bhattacharjee, Umesh V. Waghmare
Physical Chemistry Chemical Physics, 2010
BCN: a graphene analogue with remarkable adsorptive properties
Kalyan Raidongia, Angshuman Nag, K. P. S. S. Hembram, Umesh V. Waghmare, Ranjan Datta, C. N. R. Rao
Chemistry A European Journal, 2010
Synthesis, structure, and properties of mesoporous B/C/N microspheres
Kalyan Raidongia, K. P. S. S. Hembram, Umesh V. Waghmare, M. Eswaramoorthy, C. N. R. Rao
Zeitschrift Fur Anorganische Und Allgemeine Chemie, 2010
Structural investigation of activated lattice oxygen in Ce 1-xSnxO2 and Ce1-x-ySn xPdyO2-δ by EXAFS and DFT calculation
Asha Gupta, M. S. Hegde, K. R. Priolkar, U. V. Waghmare, P. R. Sarode, S. Emura
Chemistry of Materials, 2009
Synthesis, structure, and properties of boron- and nitrogen-doped graphene
L. S. Panchakarla, K. S. Subrahmanyam, S. K. Saha, Achutharao Govindaraj, H. R. Krishnamurthy, U. V. Waghmare, C. N. R. Rao
Advanced Materials, 2009
Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics
R. Grau-Crespo, K. C. Smith, T. S. Fisher, N. H. de Leeuw, U. V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2009
Immobilization of alkali metal ions in a 3D lanthanide-organic framework: Selective sorption and H2 storage characteristics
Sudip Mohapatra, K. P. S. S. Hembram, Umesh Waghmare, Tapas Kumar Maji
Chemistry of Materials, 2009
Experimental deduction of In/Si(1 1 1) 2D phase diagram and ab initio DFT modeling of 2√3 phase
K. Jithesh, Govind, U.V. Waghmare, S.M. Shivaprasad
Applied Surface Science, 2009
Origin of activation of lattice oxygen and synergistic interaction in bimetal-ionic Ce0.89Fe0.1Pd0.01O 2-δ catalyst
Asha Gupta, Anil Kumar, Umesh V. Waghmare, M. S. Hegde
Chemistry of Materials, 2009
Mechanisms of molecular doping of graphene: A first-principles study
Srijan Kumar Saha, Reddy Ch. Chandrakanth, H. R. Krishnamurthy, U. V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2009
Polarization rotation, switching, and electric-field-temperature phase diagrams of ferroelectric BaTiO3: A molecular dynamics study
Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2009
Origin of reduced polarizations in short-period BaTiO3 / SrTiO3 ferroelectric superlattices
Jun Hee Lee, Jaejun Yu, U. V. Waghmare
Journal of Applied Physics, 2009
Theoretical evidence and chemical origin of the magnetism-dependent electrostructural coupling in La2 NiMnO6
Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta, D. D. Sarma
Physical Review B Condensed Matter and Materials Physics, 2009
Noble metal ionic catalysts: Correlation of increase in CO oxidation activity with increasing effective charge on Pd ion in Pd ion substituted Ce1-xMxO2-δ (M = Ti, Zr and Hf)
Tinku Baidya, Gargi Dutta, M. S. Hegde, Umesh V. Waghmare
Dalton Transactions, 2009
Theoretical and computational studies of nano-structures and nano-materials
Journal of the Indian Institute of Science, 2009
Density functional theory study on stacking faults and twinning in Ni nanofilms
Aditi Datta, U.V. Waghmare, U. Ramamurty
Scripta Materialia, 2009
Multiferroic properties of nanocrystalline BaTiO3
R.V.K. Mangalam, Nirat Ray, Umesh V. Waghmare, A. Sundaresan, C.N.R. Rao
Solid State Communications, 2009
Polarization switching in epitaxial films of BaTiO3: A molecular dynamics study
Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe, Umesh V. Waghmare
Applied Physics Letters, 2008
Effect of dopants on grain boundary decohesion of Ni: A first-principles study
Suchismita Sanyal, Umesh V. Waghmare, P. R. Subramanian, Michael F. X. Gigliotti
Applied Physics Letters, 2008
Carbon nanotubes with an extended line defect
Mousumi Upadhyay Kahaly, Satinder P. Singh, Umesh V. Waghmare
Small, 2008
The effect of nearest neighbor [Pb-O] divacancy pairs on the ferroelectric-relaxor transition in nano-ordered Pb(Sc1/2Nb 1/2)O3
B. P. BURTON, SILVIA TINTE, ERIC COCKAYNE, U. V. WAGHMARE
Integrated Ferroelectrics, 2008
New directions of research in molecules and materials
Journal of Chemical Sciences, 2008
Phonons in few-layer graphene and interplanar interaction: A first-principles study
Srijan Kumar Saha, U. V. Waghmare, H. R. Krishnamurthy, A. K. Sood
Physical Review B Condensed Matter and Materials Physics, 2008
Ti-doped ThO2: A first-principles study of dielectric properties
Gargi Dutta, Umesh V Waghmare
Journal of Physics D Applied Physics, 2008
Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian
Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe, David Vanderbilt
Physical Review B Condensed Matter and Materials Physics, 2008
Electronic structure of carbon doped boron nitride nanotubes: A first-principles study
Mousumi Upadhyay Kahaly, Umesh V. Waghmare
Journal of Nanoscience and Nanotechnology, 2008
First-principles effective Hamiltonian for ferroelectric polarization in BaTiO3/SrTiO3 superlattices
Jun Hee Lee, Umesh V. Waghmare, Jaejun Yu
Journal of Applied Physics, 2008
Dielectric response in Ce-doped ThO2
Gargi Dutta, Umesh V. Waghmare
Physica B Condensed Matter, 2008
Slip in tungsten monocarbide. I. Some experimental observations
F.R.N. Nabarro, S. Bartolucci Luyckx, U.V. Waghmare
Materials Science and Engineering A, 2008
Slip in tungsten monocarbide. II. A first-principles study
F.R.N. Nabarro, S. Bartolucci Luyckx, U.V. Waghmare
Materials Science and Engineering A, 2008
Effect of curvature on structures and vibrations of zigzag carbon nanotubes: A first-principles study
Mousumi Upadhyay Kahaly, Umesh V. Waghmare
Bulletin of Materials Science, 2008
Enhanced dielectric response in ZrO2 with Th substitution: A first-principles study
Gargi Dutta, Umesh V. Waghmare
Solid State Communications, 2008
Structure and stacking faults in layered Mg-Zn-Y alloys: A first-principles study
Aditi Datta, U.V. Waghmare, U. Ramamurty
Acta Materialia, 2008
Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6
Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta, D. D. Sarma
Physical Review Letters, 2008
Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric- relaxor transition in Pb (Sc1/2 Nb1/2) O3
B. P. Burton, Eric Cockayne, Silvia Tinte, U. V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2008
Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study
Nirat Ray, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2008
Monitoring dopants by Raman scattering in an electrochemically top-gated graphene transistor
A. Das, S. Pisana, B. Chakraborty, S. Piscanec, S. K. Saha, U. V. Waghmare, K. S. Novoselov, H. R. Krishnamurthy, A. K. Geim, A. C. Ferrari, A. K. Sood
Nature Nanotechnology, 2008
Soft modes at the stacking faults in SiC crystals: First-principles calculations
Tiju Thomas, Dhananjai Pandey, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2008
Contrast in the electronic and magnetic properties of doped carbon and boron nitride nanotubes: A first-principles study
Mousumi Upadhyay Kahaly, Umesh V. Waghmare
Journal of Physical Chemistry C, 2008
Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles study
Mousumi Upadhyay Kahaly, Prasenjit Ghosh, Shobhana Narasimhan, Umesh V. Waghmare
Journal of Chemical Physics, 2008
A first-principles study of phase transitions in ultrathin films of BaTiO3
J. Paul, T. Nishimatsu, Y. Kawazoe, U. V. Waghmare
Pramana Journal of Physics, 2008
The origin of stability of helical structure of tellurium
Prasenjit Ghosh, Joydeep Bhattacharjee, Umesh V. Waghmare
Journal of Physical Chemistry C, 2008
Bond stiffening in small nanoclusters and its consequences for mechanical and thermal properties
Raghani Pushpa, Umesh Waghmare, Shobhana Narasimhan
Physical Review B Condensed Matter and Materials Physics, 2008
Enhanced dielectric response of ZrO2 upon Ti doping and introduction of O vacancies
Gargi Dutta, K. P. S. S. Hembram, G. Mohan Rao, Umesh V. Waghmare
Journal of Applied Physics, 2008
Synthesis, structure and properties of homogeneous BC4N nanotubes
Kalyan Raidongia, Dinesh Jagadeesan, Mousumi Upadhyay-Kahaly, U. V. Waghmare, Swapan. K. Pati, M. Eswaramoorthy, C. N. R. Rao
Trends in Chemistry of Materials Selected Research Papers of C N R Rao, 2008
Synthesis, structure and properties of homogeneous BC4N nanotubes
Kalyan Raidongia, Dinesh Jagadeesan, Mousumi Upadhyay-Kahaly, U. V. Waghmare, Swapan. K. Pati, M. Eswaramoorthy, C. N. R. Rao
Journal of Materials Chemistry, 2008
Hydrogen spillover on CeO2/Pt: Enhanced storage of active hydrogen
Gargi Dutta, Umesh V. Waghmare, Tinku Baidya, M. S. Hegde
Chemistry of Materials, 2007
Rare earth chromites: A new family of multiferroics
Jyoti Ranjan Sahu, Claudy Rayan Serrao, Nirat Ray, Umesh V. Waghmare, C. N. R. Rao
Journal of Materials Chemistry, 2007
Closed-Cage Clusters in the Gaseous and Condensed Phases Derived from Sonochemically Synthesized MoS2 Nanoflakes
D. M. David Jeba Singh, T. Pradeep, Joydeep Bhattacharjee, Umesh V. Waghmare
Journal of the American Society for Mass Spectrometry, 2007
Electronic signatures of ductility and brittleness
T. Dasgupta, U. V. Waghmare, A. M. Umarji
Physical Review B Condensed Matter and Materials Physics, 2007
Probing zone-boundary optical phonons in doped graphene
Srijan Kumar Saha, U. V. Waghmare, H. R. Krishnamurthy, A. K. Sood
Physical Review B Condensed Matter and Materials Physics, 2007
Electrical and structural properties of zirconia thin films prepared by reactive magnetron sputtering
K.P.S.S. Hembram, Gargi Dutta, Umesh V. Waghmare, G. Mohan Rao
Physica B Condensed Matter, 2007
Structure of incommensurate gold sulfide monolayer on Au(111)
Su Ying Quek, Monika M. Biener, Juergen Biener, Joydeep Bhattacharjee, Cynthia M. Friend, Umesh V. Waghmare, Efthimios Kaxiras
Journal of Chemical Physics, 2007
Structural studies of TcO2 by neutron powder diffraction and first-principles calculations
Efrain E. Rodriguez, Frederic Poineau, Anna Llobet, Alfred P. Sattelberger, Joydeep Bhattacharjee, Umesh V. Waghmare, Thomas Hartmann, Anthony K. Cheetham
Journal of the American Chemical Society, 2007
Ferroelectric phase transitions in ultrathin films of BaTiO3
Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe, Umesh V. Waghmare
Physical Review Letters, 2007
Size dependence of thermal properties of armchair carbon nanotubes: A first-principles study
Mousumi Upadhyay Kahaly, Umesh V. Waghmare
Applied Physics Letters, 2007
Introduction
Mohammed Es-Souni, S. Pamir Alpay, Thirumany Sritharan, Wilfrid Prellier, Umesh V. Waghmare
Journal of Materials Research, 2007
Interaction of different metal ions with carboxylic acid group: A quantitative study
Tanushree Bala, B. L. V. Prasad, Murali Sastry, Mousumi Upadhyay Kahaly, Umesh V. Waghmare
Journal of Physical Chemistry A, 2007
Anomalous dynamical charges, phonons, and the origin of negative thermal expansion in Y2 W3 O12
S. Sumithra, U. V. Waghmare, A. M. Umarji
Physical Review B Condensed Matter and Materials Physics, 2007
Atomic and electronic structures, elastic properties, and optical conductivity of bulk Te and Te nanowires: A first-principles study
Prasenjit Ghosh, Mousumi Upadhyay Kahaly, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2007
Vibrational properties of single-wall carbon nanotubes: A first-principles study
Mousumi Upadhyay Kahaly, UmeshV. Waghmare
Journal of Nanoscience and Nanotechnology, 2007
Room temperature ferromagnetism in transition metal (V, Cr, Ti) doped In2O3
Amita Gupta, Hongtao Cao, Kinnari Parekh, K. V. Rao, A. R. Raju, Umesh V. Waghmare
Journal of Applied Physics, 2007
Effects of O vacancies and C doping on dielectric properties of ZrO 2: A first-principles study
Gargi Dutta, K. P. S. S. Hembram, G. Mohan Rao, Umesh V. Waghmare
Applied Physics Letters, 2006
InMnO3: A biferroic
Claudy Rayan Serrao, S. B. Krupanidhi, Joydeep Bhattacharjee, Umesh V. Waghmare, Asish K. Kundu, C. N. R. Rao
Journal of Applied Physics, 2006
Localized orbital description of electronic structures of extended periodic metals, insulators, and confined systems: Density functional theory calculations
Joydeep Bhattacharjee, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2006
Origin of the relaxor state in Pb(BxB1-x′)O3 perovskites
Silvia Tinte, B. P. Burton, Eric Cockayne, U. V. Waghmare
Physical Review Letters, 2006
Dielectric properties of BaTiO3/SrTiO3 ferroelectric thin film artificial lattice
Jaichan Lee, Leejun Kim, Juho Kim, Donggeun Jung, Umesh V. Waghmare
Journal of Applied Physics, 2006
Rich coordination chemistry of Au adatoms in góld sulfide monolayer on Au(111)
Su Ying Quek, Monika M. Biener, Juergen Biener, Joydeep Bhattacharjee, Cynthia M. Friend, Umesh V. Waghmare, Efthimios Kaxiras
Journal of Physical Chemistry B, 2006
Crystal structures of a Mg-Zn-Y alloy: A first-principles study
A. Datta, U. Ramamurty, S. Ranganathan, U.V. Waghmare
Computational Materials Science, 2006
Origin of enhanced reducibility/oxygen storage capacity of Ce 1-xTixO2 compared to CeO2 or TiO2
Gargi Dutta, Umesh V. Waghmare, Tinku Baidya, M. S. Hegde, K. R. Priolkar, P. R. Sarode
Chemistry of Materials, 2006
Reducibility of Ce1-xZrxO2: Origin of enhanced oxygen storage capacity
Gargi Dutta, Umesh V. Waghmare, Tinku Baidya, M. S. Hegde, K. R. Priolkar, P. R. Sarode
Catalysis Letters, 2006
First-principles-based simulations of relaxor ferroelectrics
B. P. Burton, E. Cockayne, S. Tinte, U. V. Waghmare
Phase Transitions, 2006
Biferroic YCrO3
Claudy Rayan Serrao, Asish K. Kundu, S. B. Krupanidhi, Umesh V. Waghmare, C. N. R. Rao
Physical Review B Condensed Matter and Materials Physics, 2005
Polarization of strained BaTiO3/SrTiO3 artificial superlattice: First-principles study
Leejun Kim, Juho Kim, Donggeun Jung, Jaichan Lee, Umesh V. Waghmare
Applied Physics Letters, 2005
Lattice instabilities of BaTiO3/SrTiO3 artificial superlattice
LEEJUN KIM, JUHO KIM, UMESH V. WAGHMARE, DONGGEUN JUNG, JAICHAN LEE
Integrated Ferroelectrics, 2005
Structural transition and dielectric response of an epitaxially strained BaTiO3 SrTiO3 superlattice: A first-principles study
Leejun Kim, Juho Kim, Umesh V. Waghmare, Donggeun Jung, Jaichan Lee
Physical Review B Condensed Matter and Materials Physics, 2005
Diffuse ferroelectric phase transitions in Pb-substituted PbFe12Nb12O3
V. V. Bhat, A. M. Umarji, V. B. Shenoy, U. V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2005
Novel cage clusters of MoS2 in the gas phase
D. M. David Jeba Singh, T. Pradeep, Joydeep Bhattacharjee, U. V. Waghmare
Journal of Physical Chemistry A, 2005
Correlations between nanoscale chemical and polar order in relaxor ferroelectrics and the lengthscale for polar nanoregions
Benjamin Burton, Eric Cockayne, Umesh Waghmare
Physical Review B Condensed Matter and Materials Physics, 2005
First-order Raman spectra of AB1 2′B1 2″O3 double perovskites
S. A. Prosandeev, U. Waghmare, I. Levin, J. Maslar
Physical Review B Condensed Matter and Materials Physics, 2005
First principles based design and experimental evidence for a ZnO-based ferromagnet at room temperature
Marcel H. F. Sluiter, Y. Kawazoe, Parmanand Sharma, A. Inoue, A. R. Raju, C. Rout, U. V. Waghmare
Physical Review Letters, 2005
Theoretical prediction of new high-performance lead-free piezoelectrics
Pio Baettig, Charles F. Schelle, Richard LeSar, Umesh V. Waghmare, Nicola A. Spaldin
Chemistry of Materials, 2005
Geometric phases and Wannier functions of Bloch electrons in one dimension
Joydeep Bhattacharjee, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2005
Modeling Brittle and Ductile Behavior of Solids from First-Principles Calculations
U. V. Waghmare, E. Kaxiras, M. S. Duesbery
Computer Simulation of Materials at Atomic Level, 2005
First-principles study of spontaneous polarization in multiferroic BiFeO 3
J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, K. M. Rabe
Physical Review B Condensed Matter and Materials Physics, 2005
First-principles study of wurtzite-structure MnO
Priya Gopal, Nicola A. Spaldin, Umesh V. Waghmare
Physical Review B Condensed Matter and Materials Physics, 2004
Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As
Raghani Pushpa, Shobhana Narasimhan, Umesh Waghmare
Journal of Chemical Physics, 2004
A lead-free high-Tc ferroelectric BaTi2O5: A first-principles study
Umesh Waghmare, Marcel H. F. Sluiter, Teiichi Kimura, Takashi Goto, Yoshiyuki Kawazoe
Applied Physics Letters, 2004
Metal-to-semimetal transition in supercooled liquid silicon
S. S. Ashwin, U. V. Waghmare, Srikanth Sastry
Physical Review Letters, 2004
The order parameter in relaxors
S. A. Prosandeev, U. Waghmare, I. P. Raevski, L. Jastrabik
Integrated Ferroelectrics, 2003
Ferroelectric phase transitions in nano-scale chemically ordered PbSc 0.5Nb0.5O3 using a first-principles model Hamiltonian
Umesh V. Waghmare, Eric J. Cockayne, Benjamin P. Burton
Ferroelectrics, 2003
Epitaxial BiFeO3 multiferroic thin film heterostructures
J. Wang, J. B. Neaton, H. Zheng, V. Nagarajan, S. B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D. G. Schlom, U. V. Waghmare, N. A. Spaldin, K. M. Rabe, M. Wuttig, R. Ramesh
Science, 2003
First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb
Physical Review B Condensed Matter and Materials Physics, 2003
Ab initio study of ferromagnetic La0.5Ba0.5CoO3
Umesh V. Waghmare
Proceedings of the Indian Academy of Sciences Chemical Sciences, 2003
Foreword
G P Das, V Kumar, S Ranganathan, U V Waghmare
Bulletin of Materials Science, 2003
First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb
U. V. Waghmare, N. A. Spaldin, H. C. Kandpal, Ram Seshadri
Physical Review B Condensed Matter and Materials Physics, 2003
Polarization switching in PbTiO3: An ab initio finite element simulation
E.B. Tadmor, U.V. Waghmare, G.S. Smith, E. Kaxiras
Acta Materialia, 2002
Photocurrent studies of an active polymer layer in a resonant microcavity
Th. B. Singh, U. V. Waghmare, K. S. Narayan
Applied Physics Letters, 2002
HARES: An efficient method for first-principles electronic structure calculations of complex systems
U.V. Waghmare, Hanchul Kim, I.J. Park, Normand Modine, P. Maragakis, Efthimios Kaxiras
Computer Physics Communications, 2001
First-principles study of strain-electronic interplay in ZnO: Stress and temperature dependence of the piezoelectric constants
Nicola A. Hill, Umesh Waghmare
Physical Review B Condensed Matter and Materials Physics, 2000
Modeling brittle and ductile behavior of solids from first-principles calculations
U.V. Waghmare, E. Kaxiras, M.S. Duesbery
Physica Status Solidi B Basic Research, 2000
Dynamic local distortions in KNbO3
Henry Krakauer, Rici Yu, Cheng-Zhang Wang, Karin M Rabe, Umesh V Waghmare
Journal of Physics Condensed Matter, 1999
Microalloying for ductility in molybdenum disilicide
U.V. Waghmare, V. Bulatov, E. Kaxiras, M.S. Duesbery
Materials Science and Engineering A, 1999
(331) slip on (013) planes in molybdenum disilicide
U. V. Waghmare, V. Bulatov, E. Kaxiras, M. S. Duesbery
Philosophical Magazine A Physics of Condensed Matter Structure Defects and Mechanical Properties, 1999
Lattice dynamics of BaTiO3, PbTiO3, and PbZrO3: A comparative first-principles study
Ph. Ghosez, E. Cockayne, U. V. Waghmare, K. M. Rabe
Physical Review B Condensed Matter and Materials Physics, 1999
A density functional study of clean and hydrogen-covered α-MoO3(010): Electronic structure and surface relaxation
M. Chen, U. V. Waghmare, C. M. Friend, Efthimios Kaxiras
Journal of Chemical Physics, 1998
Theoretical performance of wurtzite and zincblende InGaN/GaN quantum well lasers
R. J. Radtke, U. Waghmare, H. Ehrenreich, C. H. Grein
Applied Physics Letters, 1998
First-principles study of static nanoscale friction between MoO3 and MoS2
Greg S. Smith, Normand A. Modine, Umesh V. Waghmare, Efthimios Kaxiras
Journal of Computer Aided Materials Design, 1998
Effects of alloying on the ductility of MoSi2 single crystals from first-principles calculations
U V Waghmare, Efthimios Kaxiras, V V Bulatov, M S Duesbery
Modelling and Simulation in Materials Science and Engineering, 1998
First-principles computation of the vibrational entropy of ordered and disordered Ni3Al
A. van de Walle, G. Ceder, U. V. Waghmare
Physical Review Letters, 1998
Ab initio statistical mechanics of the ferroelectric phase transition
U. V. Waghmare, K. M. Rabe
Physical Review B Condensed Matter and Materials Physics, 1997
Strain coupling in perovskite structural transitions: A first principles approach
K. M. Rabe, U. V. Waghmare
Ferroelectrics, 1997
Lattice instabilities, anharmonicity and phase transitions in PbZrO3 from first principles
U. V. Waghmare, K. M. Rabe
Ferroelectrics, 1997
Strain coupling in the PbTiO3 ferroelectric transition
Karin M. Rabe, Umesh V. Waghmare
Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, 1996
Lattice instabilities, anharmonicity and phase transitions in PbTiO3 and PbZrO3
Materials Research Society Symposium Proceedings, 1996
Ferroelectric phase transitions from first principles
K.M. Rabe, U.V. Waghmare
Journal of Physics and Chemistry of Solids, 1996
Ferroelectric phase transitions: A first-principles approach
K. M. Rabe, U. V. Waghmare
Ferroelectrics, 1995
Localized basis for effective lattice Hamiltonians: Lattice Wannier functions
K. M. Rabe, U. V. Waghmare
Physical Review B, 1995
First-Principles Model Hamiltonians For Ferroelectric Phase Transitions
K. M. Rabe, U. V. Waghmare
Ferroelectrics, 1994
First-principles model hamiltonians for ferroelectric phase transitions
K. M. Rabe, U. V. Waghmare
Ferroelectrics, 1992

Umesh Vasudeo Waghmare

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