Condensed Matter Physics, Materials Science, Mechanics of Materials, Surfaces, Coatings and Films
29
Scopus Publications
788
Scholar Citations
16
Scholar h-index
22
Scholar i10-index
Scopus Publications
Se-Vacancy Driven Enhanced Chemisorption on Bi2Se3/Graphene van der Waals Heterostructure: A Density Functional Study Rekha Devi, Santu Baidya Advanced Theory and Simulations, 2026 This work reports a density functional theory (DFT) study of the adsorption and desorption of hydrogen on the van der Waals (vdW) heterostructure (1QL)/Gr(ML). Three configurations are compared: pristine, single, and double Se‐vacancies. The calculations are performed along with the investigation of charge density distribution within a specific energy window. Our results indicate that hydrogen atoms chemisorb through the bond formation with the surface atoms. The adsorption energy, charge transfer, and electronic properties are analyzed to understand the interaction strength. The adsorption energies for one H atom on pristine and vdW heterostructures are –2.12 and –2.67 eV, respectively, while the system shows moderate adsorption (–1.03 eV) with moderate desorption time, indicating reversible hydrogen behavior. For multiple hydrogen adsorption (2H, 4H, 6H) on system, adsorption energy becomes progressively more negative, suggesting that the Se vacancy enhance hydrogen binding with increasing coverage. Desorption‐time calculations indicate excellent hydrogen‐sensing and recovery potential at elevated temperatures. Linear Dirac dispersion of graphene remains preserved near the Fermi level, and defected surfaces shows improved stability and reversible behavior highlighting their potential for hydrogen‐storage and catalytic applications.
Study of structural, electronic, & thermoelectric properties of half-heusler alloy ZrSiPt: A first principles study Shivani Thakur, Santu Baidya EPJ Web of Conferences, 2026 In this work, we have studied the structural, electronic, and thermoelectric properties of the half-Heusler compound ZrSiPt using first-principles density functional theory calculations. Our calculations show that ZrSiPt is a semiconductor with a small band gap. Its electronic states near the Fermi level are mainly contributed by Zr-d and Pt-d orbitals. Phonon dispersion confirms that the compound is mechanically and dynamically stable, as indicated by the absence of imaginary phonon modes. Boltzmann transport calculations within the constant relaxation time approximation show the highest Seebeck coefficient of 1569 μV/K at 300 K. The highest electrical conductivity per relaxation time is 5.048 × 10 20 S m −1 s −1 at 300 K. Further, the highest power factor reaches 1.14 × 10 12 W m −1 K −2 s −1 at 300 K, indicating promising thermoelectric performance. Our results show that moderate tuning in ZrSiPt will enhance the thermoelectric performance, which is beneficial for future thermoelectric applications.
First-principles study of electronic structure and a large anomalous Hall effect in FeNi3 Shivani Thakur, Santu Baidya Physica Scripta, 2025 In this work, we report the study of electronic structure, magnetism and a large anomalous Hall effect in a pristine bulk FeNi 3 , a member of Fe-Ni inver alloy materials, known as good metal catalysts with high activity and stability for water splitting for a very long time. Our prediction of large anomalous Hall effect in the bulk FeNi 3 may lead to the application for spintronics devices. While the previous literature [Shull and Wilkinson (1955 Phys. Rev. 97 304–310) mainly focused on the thermal and catalytic properties of FeNi 3, we report that the interplay of Fe d -Ni d hybridization and spin–orbit coupling give rise to large anomalous Hall effect and the ferromagnetic Weyl nodes in the bulk FeNi 3 . We predict a large intrinsic anomalous Hall conductivity of about 10000 S m −1 at the ground state. Furthermore, our study shows that the ground state of the bulk FeNi 3 is a Weyl metal with a large number of Weyl nodes at the Fermi energy away from high-symmetry k -points. In addition, we show the existence of Weyl nodes along the high symmetry k -points 0.2 eV above and 0.05 eV below self-consistent Fermi level. In this article, FeNi 3 has been studied to explore this scenario using first-principles density functional theory and subsequent Wannier90-based tight-binding method.
Stripe helical magnetism and two regimes of anomalous Hall effect in NdAlGe Hung-Yu Yang, Jonathan Gaudet, Rahul Verma, Santu Baidya, Faranak Bahrami, Xiaohan Yao, Cheng-Yi Huang, Lisa DeBeer-Schmitt, Adam A. Aczel, Guangyong Xu, Hsin Lin, Arun Bansil, Bahadur Singh, Fazel Tafti Physical Review Materials, 2023 We report the magnetic and electronic transport properties of the inversion and time-reversal symmetry breaking Weyl semimetal NdAlGe. This material is analogous to NdAlSi, whose helical magnetism presents a rare example of a Weyl-mediated collective phenomenon, but with a larger spin-orbit coupling. Our neutron diffraction experiments revealed that NdAlGe, similar to NdAlSi, supports an incommensurate Ising spin density wave ($T_{\\text{inc}}=6.8$ K) with a small helical spin canting of 3$^\\circ$ and a long-wavelength of $\\sim$ 35 nm, which transitions to a commensurate ferrimagnetic state below $T_{\\text{com}}=5.1$ K. Using small-angle neutron scattering, we showed that the zero-field cooled ferrimagnetic domains form stripes in real space with characteristic length scales of 18 nm and 72 nm parallel and perpendicular to the [110] direction, respectively. Interestingly, for the transport properties, NdAlSi does not exhibit an anomalous Hall effect (AHE) that is commonly observed in magnetic Weyl semimetals. In contrast to NdAlSi, we identify two different AHE regimes in NdAlGe that are respectively governed by intrinsic Berry curvature and extrinsic disorders/spin fluctuations. Our study suggests that Weyl-mediated magnetism prevails in this group of noncentrosymmetric magnetic Weyl semimetals NdAl$X$, but transport properties including AHE are affected by material-specific extrinsic effects such as disorders, despite the presence of prominent Berry curvature.
Magnetism and unconventional topology in LaCoO3/SrIrO3heterostructure Samir Rom, Santu Baidya, Subhro Bhattacharjee, Tanusri Saha-Dasgupta Applied Physics Letters, 2023 Employing first-principles calculations, we provide microscopic insights on the curious magnetic and topological properties of LaCoO3/SrIrO3 heterostructure, which has been recently synthesized [Kumar Jaiswal et al., Adv. Mater. 34, 2109163 (2022)]. Our computational study unravels transfer of polar charge from SrIrO3 to LaCoO3, thereby reducing the Co valence from 3+ toward 2+, supporting the experimental findings. Our study further reveals the stabilization of the intermediate spin state of Co and strong ferromagnetic Co–Co coupling in the LaCoO3 block of the heterostructure. This, in turn, is found to induce ferromagnetism in the pseudo-tetragonally structured SrIrO3 in the heterostructure geometry, providing an understanding of the origin of magnetism, which is counter-intuitive as both LaCoO3 and SrIrO3 are nonmagnetic in bulk form. Most interestingly, the band structure of ferromagnetic, tetragonal structured SrIrO3 is found to exhibit unconventional topology, manifested as C = 2 double Weyl points, which leads to the observed anomalous Hall effect. Our finding of C = 2 double Weyl points, belonging to the class of charge-2 Dirac points, opens up the possibility of material realization of unconventional topological properties beyond the conventional Dirac and C = 1 Weyl points, which calls for future experiments.
Phonon spectrum of Pr2Zr2 O7 and Pr2Ir2 O7 as evidence of coupling of the lattice with electronic and magnetic degrees of freedom Yuanyuan Xu, Huiyuan Man, Nan Tang, Takumi Ohtsuki, Santu Baidya, Satoru Nakatsuji, David Vanderbilt, Natalia Drichko Physical Review B, 2022 Yuanyuan Xu, Huiyuan Man, 2 Nan Tang, Takumi Ohtsuki, 2 Santu Baidya, Hongbin Zhang, Satoru Nakatsuji, 4, 5, 6, 7 David Vanderbilt, and Natalia Drichko Institute for Quantum Matter and Department of Physics and Astronomy, Johns Hopkins University, Baltimore, Maryland 21218, USA Institute for Solid State Physics, University of Tokyo, Kashiwa, Chiba 277-8581, Japan Department of Physics and Astronomy, Rutgers University CREST, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan Institute for Quantum Matter and Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218, USA Department of Physics, University of Tokyo, Bunkyo-ku, Tokyo 113-0033, Japan Trans-scale Quantum Science Institute, University of Tokyo, Bunkyo-ku, Tokyo 113-0033, Japan
Weyl-mediated helical magnetism in NdAlSi Jonathan Gaudet, Hung-Yu Yang, Santu Baidya, Baozhu Lu, Guangyong Xu, Yang Zhao, Jose A. Rodriguez-Rivera, Christina M. Hoffmann, David E. Graf, Darius H. Torchinsky, Predrag Nikolić, David Vanderbilt, Fazel Tafti, Collin L. Broholm Nature Materials, 2021
Importance of dynamic lattice effects for crystal field excitations in the quantum spin ice candidate Pr2Zr2 O7 Yuanyuan Xu, Huiyuan Man, Nan Tang, Santu Baidya, Hongbing Zhang, Satoru Nakatsuji, David Vanderbilt, Natalia Drichko Physical Review B, 2021 Yuanyuan Xu, Huiyuan Man, 2 Nan Tang, 2 Santu Baidya, Honbin Zhang, Satoru Nakatsuji, 4, 5, 6, 7 David Vanderbilt, and Natalia Drichko Institute for Quantum Matter and Department of Physics and Astronomy, Johns Hopkins University, Baltimore, Maryland 21218, USA Institute for Solid State Physics, University of Tokyo, Kashiwa, Chiba 277-8581, Japan Department of Physics and Astronomy, Rutgers University CREST, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan Institute for Quantum Matter and Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218, USA Department of Physics, University of Tokyo, Bunkyo-ku, Tokyo 113-0033, Japan Trans-scale Quantum Science Institute, University of Tokyo, Bunkyo-ku, Tokyo 113-0033, Japan (Dated: July 28, 2021)
First-principles theory of the Dirac semimetal Cd3As2 under Zeeman magnetic field Santu Baidya, David Vanderbilt Physical Review B, 2020 Time-reversal broken Weyl semimetals have attracted much attention recently, but certain aspects of their behavior, including the evolution of their Fermi surface topology and anomalous Hall conductivity with Fermi-level position, have remained underexplored. A promising route to obtain such materials may be to start with a nonmagnetic Dirac semimetal and break time-reversal symmetry via magnetic doping or magnetic proximity. Here we explore this scenario in the case of the Dirac semimetal ${\\mathrm{Cd}}_{3}{\\mathrm{As}}_{2}$ based on first-principles density-functional calculations and subsequent low-energy modeling of ${\\mathrm{Cd}}_{3}{\\mathrm{As}}_{2}$ in the presence of a Zeeman field applied along the symmetry axis. We clarify how each fourfold degenerate Dirac node splits into four Weyl nodes, two with chirality $\\ifmmode\\pm\\else\\textpm\\fi{}1$ and two higher-order nodes with chirality $\\ifmmode\\pm\\else\\textpm\\fi{}2$. Using a minimal $k\\ifmmode\\cdot\\else\\textperiodcentered\\fi{}p$ model Hamiltonian whose parameters are fit to the first-principles calculations, we detail the evolution of the Fermi surfaces and their Chern numbers as the Fermi energy is scanned across the region of the Weyl nodes at fixed Zeeman field. We also compute the intrinsic anomalous Hall conductivity as a function of the Fermi-level position, finding a characteristic inverted-dome structure. ${\\mathrm{Cd}}_{3}{\\mathrm{As}}_{2}$ is especially well suited to such a study because of its high mobility, but the qualitative behavior revealed here should be applicable to other Dirac semimetals as well.
Se‐Vacancy Driven Enhanced Chemisorption on Bi2Se3/Graphene van der Waals Heterostructure: A Density Functional Study R Devi, S Baidya Advanced Theory and Simulations 9 (4), e70385 , 2026 2026
Study of structural, electronic, & thermoelectric properties of half-heusler alloy ZrSiPt: A first principles study S Thakur, S Baidya EPJ Web of Conferences 356, 01024 , 2026 2026
First-principles study of electronic structure and a large anomalous Hall effect in FeNi 3 S Thakur, S Baidya Physica Scripta 100 (8), 085929 , 2025 2025
Stripe helical magnetism and two regimes of anomalous Hall effect in NdAlGe HY Yang, J Gaudet, R Verma, S Baidya, F Bahrami, X Yao, CY Huang, ... Physical Review Materials 7 (3), 034202 , 2023 2023 Citations: 35
Magnetism and unconventional topology in LaCoO3/SrIrO3 heterostructure S Rom, S Baidya, S Bhattacharjee, T Saha-Dasgupta Applied Physics Letters 122 (2) , 2023 2023 Citations: 10
Spin Hall angle of rhodium and its effects on magnetic damping of Ni80Fe20 in Rh/Ni80Fe20 bilayer BK Mahato, R Medwal, S Baidya, D Kumar, SN Piramanayagam, ... Journal of Magnetism and Magnetic Materials 555, 169404 , 2022 2022 Citations: 4
Phonon spectrum of and as evidence of coupling of the lattice with electronic and magnetic degrees of freedom Y Xu, H Man, N Tang, T Ohtsuki, S Baidya, S Nakatsuji, D Vanderbilt, ... Physical Review B 105 (7), 075137 , 2022 2022 Citations: 15
Weyl-mediated helical magnetism in NdAlSi J Gaudet, HY Yang, S Baidya, B Lu, G Xu, Y Zhao, JA Rodriguez-Rivera, ... Nature materials 20 (12), 1650-1656 , 2021 2021 Citations: 144
Importance of dynamic lattice effects for crystal field excitations in the quantum spin ice candidate Y Xu, H Man, N Tang, S Baidya, H Zhang, S Nakatsuji, D Vanderbilt, ... Physical Review B 104 (7), 075125 , 2021 2021 Citations: 22
First-principles theory of the Dirac semimetal under Zeeman magnetic field S Baidya, D Vanderbilt Physical Review B 102 (16), 165115 , 2020 2020 Citations: 30
Interplay of Magnetism and Topological Superconductivity in Bilayer Kagome Metals S Baidya, AV Mallik, S Bhattacharjee, T Saha-Dasgupta Phys. Rev. Lett. 125, 026401 (2020) , 2020 2020 Citations: 23
Theoretical evidence of spin-orbital-entangled state in the transition metal oxide CH Kim, S Baidya, H Cho, VV Gapontsev, SV Streltsov, DI Khomskii, ... Physical Review B 100 (16), 161104 , 2019 2019 Citations: 17
Chern insulator with a nearly flat band in the metal-organic-framework-based kagome lattice S Baidya, S Kang, CH Kim, J Yu Scientific reports 9 (1), 13807 , 2019 2019 Citations: 32
Tunable magnetic topological insulating phases in monolayer S Baidya, J Yu, CH Kim Physical Review B 98 (15), 155148 , 2018 2018 Citations: 53
Confinement-driven electronic and topological phases in corundum-derived -oxide honeycomb lattices O Köksal, S Baidya, R Pentcheva Physical Review B 97 (3), 035126 , 2018 2018 Citations: 15
High-temperature large-gap quantum anomalous Hall insulating state in ultrathin double perovskite films S Baidya, UV Waghmare, A Paramekanti, T Saha-Dasgupta Physical Review B 94 (15), 155405 , 2016 2016 Citations: 24
Configuration and self-averaging in disordered systems S Chowdhury, D Jana, B Sadhukhan, D Nafday, S Baidya, ... Indian Journal of Physics 90 (6), 649-657 , 2016 2016 Citations: 6
Design of Chern and Mott insulators in buckled oxide honeycomb lattices D Doennig, S Baidya, WE Pickett, R Pentcheva Physical Review B 93 (16), 165145 , 2016 2016 Citations: 45
Controlled confinement of half-metallic two-dimensional electron gas in heterostructures: A first-principles study S Baidya, UV Waghmare, A Paramekanti, T Saha-Dasgupta Physical Review B 92 (16), 161106 , 2015 2015 Citations: 13
Breakdown of nonmagnetic state in iridate double perovskites: A first-principles study S Bhowal, S Baidya, I Dasgupta, T Saha-Dasgupta Physical Review B 92 (12), 121113 , 2015 2015 Citations: 80
MOST CITED SCHOLAR PUBLICATIONS
Weyl-mediated helical magnetism in NdAlSi J Gaudet, HY Yang, S Baidya, B Lu, G Xu, Y Zhao, JA Rodriguez-Rivera, ... Nature materials 20 (12), 1650-1656 , 2021 2021 Citations: 144
Electronic structure and phonons in La CoMnO : A ferromagnetic insulator driven by Coulomb-assisted spin-orbit coupling S Baidya, T Saha-Dasgupta Physical Review B—Condensed Matter and Materials Physics 84 (3), 035131 , 2011 2011 Citations: 92
Breakdown of nonmagnetic state in iridate double perovskites: A first-principles study S Bhowal, S Baidya, I Dasgupta, T Saha-Dasgupta Physical Review B 92 (12), 121113 , 2015 2015 Citations: 80
Tunable magnetic topological insulating phases in monolayer S Baidya, J Yu, CH Kim Physical Review B 98 (15), 155148 , 2018 2018 Citations: 53
Design of Chern and Mott insulators in buckled oxide honeycomb lattices D Doennig, S Baidya, WE Pickett, R Pentcheva Physical Review B 93 (16), 165145 , 2016 2016 Citations: 45
Stripe helical magnetism and two regimes of anomalous Hall effect in NdAlGe HY Yang, J Gaudet, R Verma, S Baidya, F Bahrami, X Yao, CY Huang, ... Physical Review Materials 7 (3), 034202 , 2023 2023 Citations: 35
A real-space study of random extended defects in solids: Application to disordered Stone–Wales defects in graphene S Chowdhury, S Baidya, D Nafday, S Halder, M Kabir, B Sanyal, ... Physica E: Low-dimensional Systems and Nanostructures 61, 191-197 , 2014 2014 Citations: 33
Chern insulator with a nearly flat band in the metal-organic-framework-based kagome lattice S Baidya, S Kang, CH Kim, J Yu Scientific reports 9 (1), 13807 , 2019 2019 Citations: 32
First-principles theory of the Dirac semimetal under Zeeman magnetic field S Baidya, D Vanderbilt Physical Review B 102 (16), 165115 , 2020 2020 Citations: 30
Crystal structure and magnetic properties of a new layered sodium nickel hydroxide phosphate, Na 2 Ni 3 (OH) 2 (PO 4) 2 O Yakubovich, G Kiriukhina, O Dimitrova, A Volkov, A Golovanov, ... Dalton Transactions 42 (41), 14718-14725 , 2013 2013 Citations: 26
High-temperature large-gap quantum anomalous Hall insulating state in ultrathin double perovskite films S Baidya, UV Waghmare, A Paramekanti, T Saha-Dasgupta Physical Review B 94 (15), 155405 , 2016 2016 Citations: 24
Interplay of Magnetism and Topological Superconductivity in Bilayer Kagome Metals S Baidya, AV Mallik, S Bhattacharjee, T Saha-Dasgupta Phys. Rev. Lett. 125, 026401 (2020) , 2020 2020 Citations: 23
Importance of dynamic lattice effects for crystal field excitations in the quantum spin ice candidate Y Xu, H Man, N Tang, S Baidya, H Zhang, S Nakatsuji, D Vanderbilt, ... Physical Review B 104 (7), 075125 , 2021 2021 Citations: 22
Effect of cation on magnetic properties of double perovskite compounds: From ferromagnetic Ca CrSbO to antiferromagnetic Sr CrSbO S Baidya, T Saha-Dasgupta Physical Review B—Condensed Matter and Materials Physics 86 (2), 024440 , 2012 2012 Citations: 18
Theoretical evidence of spin-orbital-entangled state in the transition metal oxide CH Kim, S Baidya, H Cho, VV Gapontsev, SV Streltsov, DI Khomskii, ... Physical Review B 100 (16), 161104 , 2019 2019 Citations: 17
Copper rubidium diphosphate, Rb 2 Cu 3 (P 2 O 7) 2: synthesis, crystal structure, thermodynamic and resonant properties L Shvanskaya, O Yakubovich, A Ivanova, S Baidya, T Saha-Dasgupta, ... New Journal of Chemistry 37 (9), 2743-2750 , 2013 2013 Citations: 16
Phonon spectrum of and as evidence of coupling of the lattice with electronic and magnetic degrees of freedom Y Xu, H Man, N Tang, T Ohtsuki, S Baidya, S Nakatsuji, D Vanderbilt, ... Physical Review B 105 (7), 075137 , 2022 2022 Citations: 15
Confinement-driven electronic and topological phases in corundum-derived -oxide honeycomb lattices O Köksal, S Baidya, R Pentcheva Physical Review B 97 (3), 035126 , 2018 2018 Citations: 15
Understanding neutron scattering data in YMn O : An effective spin Hamiltonian S Baidya, P Sanyal, H Das, B Roessli, T Chatterji, T Saha-Dasgupta Physical Review B—Condensed Matter and Materials Physics 84 (5), 054444 , 2011 2011 Citations: 15
Controlled confinement of half-metallic two-dimensional electron gas in heterostructures: A first-principles study S Baidya, UV Waghmare, A Paramekanti, T Saha-Dasgupta Physical Review B 92 (16), 161106 , 2015 2015 Citations: 13