Transition Metal based strongly correlated materials (Heusler compounds, half metals). Thermoelectric materials and enhancing their efficiency on doping of heavy elements. 2D single/multi atomic layers, superlattices, nanostructuring, Ferroelectric, Piezoelectricity.
FUTURE PROJECTS
Development of High Energy NASICON-Type Cathode Materials for Sodium-ion Batteries
Applications Invited D. Saritha
"Design and Preparation of Novel Electrode Cathode/Anode Materials for high energy capacity rechargeable Na-ions Battery Experiment and ab-initio theory."
Electronic properties of Kagome metal YbV3Sb4: A first-principles study D. Gurung, Keshav Shrestha, Shalika R. Bhandari, Samy Brahimi, Samir Lounis, D. P. Rai Physical Review Materials, 2026 We have investigated the vanadium-based Kagome metal YbV 3 Sb 4 using density functional theory (DFT) combined with the Wannier function analysis. We explore the electronic properties, de Haas-van Alphen (dHvA) effect, and Fermi surface. Our calculations reveal the metallic characteristic in which the majority of the states around the Fermi energy E F is contributed by the V- 3 d orbitals, while the localized Yb- 4 f states are positioned below it. The inclusion of spin-orbit coupling (SOC) induces the splitting of Yb- 4 f states, while its impact on the V- 3 d states is moderate. Furthermore, we have incorporated U + SOC , where the Hubbard parameter, which drastically changes the Yb- 4 f states, creates additional splitting, leading to three distinct peaks in the density of states (DOS). Meanwhile, the V- 3 d atoms with the Kagome lattice contribute the maximum to the transport properties, exhibit flat bands near the E F , while being protected under SOC and U + SOC . Herein, we report the vulnerability of the Yb- 4 f states under SOC and U + SOC . Furthermore, the Fermi surface is found to comprise quasi-2D cylindrical sheets centered at the Γ point, along with smaller pockets near the Brillouin zone boundaries, which, under combined U + SOC , a small spherical pocket emerges, and the cylindrical sheet exhibits slight deformations. The dHvA frequencies reach as high as 70 kilotesla, which increases with tilt angle, exhibiting a nearly parabolic trend as expected for cylindrical orbits, while a low-frequency branch remains below 1 kilotesla. Only the U + SOC case shows noticeable modification in both the Fermi surface and the dHvA oscillation. Crucially, the Z 2 invariant calculation identifies YbV 3 Sb 4 as a strong topological metal ( ν 0 = 1 ). These findings not only advance our understanding of the underlying quantum phenomena in rare-earth Kagome systems, but also establish YbV 3 Sb 4 as a compelling and promising platform for exploring intertwined topology and electron correlations in Kagome lattices, thereby offering valuable insights for engineering quantum phases in layered materials.
Multifunctional properties of Mn-Fe-Ni A-Site alloyed titanate perovskites for energy-harvesting applications: a first-principles study Lalhum Hima, Bernard Lalroliana, Angela Chinggelkim, Laltha Kimi, R Zosiamliana, Lalengmawia Celestine, Lalmuanpuia Vanchhawng, D P Rai, R C Tiwari, Lalhriat Zuala Physica Scripta, 2026 In this study, A-site alloying of ATiO 3 perovskites (A = Mn, Fe, Ni) was carried out to design three quaternary alloys: (Mn 2 FeNiTi 4 O 12 ) 2 (M2FN), (MnFe 2 NiTi 4 O 12 ) 2 (MF2N), and (MnFeNi 2 Ti 4 O 12 ) 2 (MFN2). The structural, magnetic, electronic, optical, mechanical, and piezoelectric properties of these alloys were systematically investigated using first-principles calculations within the GGA and DFT+U frameworks. All compounds exhibit thermodynamic and dynamical stability, as confirmed by negative formation energies and phonon dispersion spectra free of imaginary frequencies. Magnetic analysis reveals that M2FN is ferrimagnetic with a total magnetic moment of 8 μ B, whereas MF2N and MFN2 display spin-compensated anti-ferromagnetic behaviour. DFT+U results indicate that all alloys are indirect semiconductors, with their electronic structures strongly governed by A-site cation composition. Optical calculations show strong absorption in the visible-UV region, with absorption coefficients on the order of 10 5 cm −1 and refractive indices exceeding 3. Mechanical analysis confirms that M2FN and MF2N satisfy stability criteria and exhibit ductile behaviour, whereas MFN2 shows mechanical instability. Notably, MF2N displays the highest elastic moduli and superior piezoelectric performance, achieving a conversion efficiency of 0.98 and a piezoelectric response of 4.17 C m −2 . Overall, these results identify MF2N as a promising multifunctional material for energy-harvesting applications.
First-Principles Study of Double Perovskite Hydrides Cs2RbAlH6 and Rb2CaNiH6 for Combined Hydrogen Storage and Semiconducting Applications Djamel Rached, Mohamed Hichem Elahmar, Messaoud Caid, Habib Rached, Youcef Rached, Dibya Prakash Rai, Samah Al‐Qaisi, Houda Mansour Advanced Theory and Simulations, 2026 We report a first‐principles investigation of the structural, mechanical, electronic, and optical properties of the double perovskite hydrides Cs 2 RbAlH 6 and Rb 2 CaNiH 6 . Density functional theory calculations were performed within the GGA‐PBE framework, with an on‐site Hubbard correction applied to Ni‐3d states, using the FP‐LAPW method as implemented in the Wien2k code and plane‐wave calculations in CASTEP. Both compounds are found to crystallize in the cubic Fm‐3m (No. 225) structure and satisfy the mechanical stability criteria, exhibiting brittle behavior according to Pugh's and Poisson's ratios. The calculated hydrogen storage capacities amount to 1.55 and 2.14 wt.% for Cs 2 RbAlH 6 and Rb 2 CaNiH 6 , respectively, with corresponding volumetric densities of 56.16 and 73.36 g H 2 /L, comparable to those reported for related hydride perovskites. Electronic structure calculations indicate that Cs 2 RbAlH 6 is an indirect‐gap semiconductor with a bandgap of 2.35 eV, while Rb 2 CaNiH 6 exhibits an indirect bandgap of 1.10 eV after inclusion of the Hubbard U. The optical response is characterized by pronounced absorption in the ultraviolet region, finite optical conductivity, and distinct plasmonic features. These results establish Cs 2 RbAlH 6 and Rb 2 CaNiH 6 as representative model systems for exploring structure‐property relationships in double perovskite hydrides relevant to hydrogen‐based energy applications.
Carbon and boron nitride nanostructures for hydrogen storage applications; A theoretical perspective Advanced Materials and Nanosystems Theory and Experiment Part 1, 2022
Spontaneous Polarization and Piezoelectric Tensor of Polyvinylidene Fluoride (PVDF) in α and β Phases Journal of Advanced Research in Fluid Mechanics and Thermal Sciences, 2020
Coexistence of superparamagnetic and ferromagnetic components in (CuGa)1-xFexSe2-x solid solutions with x=0.1, 1/3 and 1/2 Revista Latinoamericana De Metalurgia Y Materiales, 2018
A comparative study of electronic and thermoelectric properties of bulk, 2d sheet and 1d wire of silicon: An ab-initio study International Journal of Nanoelectronics and Materials, 2017
Study of Co2MnAl Heusler alloy as half metallic ferromagnet Dibya Prakash Rai, Javad Hashemifar, Morteeza Jamal, Lalmuanpuia, M. P. Ghimire, Sandeep, D. T. Khathing, P. K. Patra, B. Indrajit Sharma, Rosangliana, R. K. Thapa Indian Journal of Physics, 2010
RECENT SCHOLAR PUBLICATIONS
Electronic properties of Kagome metal YbV3Sb4: A first-principles study D Gurung, K Shrestha, DP Rai PHYSICAL REVIEW MATERIALS 10, 054201 , 2026 2026 Citations: 1
A comparative first-principles investigation of bilayer NbOX2 (X= Cl, Br, I) for Photocatalytic water splitting applications LD Tamang, S Gurung, B Chettri, NT Tien, LH Nghia, DB Putungan, ... arXiv preprint arXiv:2605.17616 , 2026 2026
Multifunctional properties of Mn-Fe-Ni A-Site alloyed titanate perovskites for energy-harvesting applications: A first-principles study L Hima, BL Lalroliana, angela Chinggelkim, L Kimi, R Zosiamliana, ... Physica Scripta , 2026 2026
First-Principles Engineering of Functional Fluoro-Perovskites KXF3 (X= Fe, Co): A Study on Stability, Electronic, Opto-Magnetic, Thermoelectric, and Thermodynamic Properties … H Ougra, AF Lamrani, K Ougra, W Amghar, RA Laamara, E Maskar, ... Computational Condensed Matter, e01277 , 2026 2026
Crystal structure, Hirshfeld surface analysis and DFT studies of15bromobenzo [4, 5] quinolino [3, 2, 1-kl] phenothiazine N Natarajan, SD Robert, C Lalengmawia, V Ellappan, DP Rai, S Gurung, ... Journal of Molecular Structure 1351, 144290 , 2026 2026
First‐Principles Study of Double Perovskite Hydrides Cs 2 RbAlH 6 and Rb 2 CaNiH 6 for Combined Hydrogen Storage and Semiconducting Applications D Rached, MH Elahmar, M Caid, H Rached, Y Rached, DP Rai, ... Advanced Theory and Simulations 9 (2), e02187 , 2026 2026 Citations: 3
Insights into the OER/ORR/HER activity of a new MXene-family SnSiGeN 4 photocatalyst for water splitting: a first-principles study CB Subba, B Chettri, A Laref, Z Abbas, A Parveen, DP Rai, Z Pachuau Catalysis Science & Technology 16 (9), 3378-3395 , 2026 2026
Interfacial effect on the optoelectronic and piezoelectric properties of Ge-Sn terminated Halide Perovskite heterostructure from first-principles study L Celestine, R Zosiamliana, H Laltlanmawii, B Chettri, L Hima, L Zuala, ... arXiv preprint arXiv:2512.10471 , 2025 2025
Half-metallicity and compensated ferrimagnetism in half-Heusler CrMnSb: Insights from First principles method H Joshi, S Dewan, L Kima, A Lalremtluanga, H Luitel, KC Bhamu, DP Rai Applied Physics A 131 (11), 1-9 , 2025 2025
Hydrogen storage in bulk and surface slab of Li-based perovskite hydrides LiBH3 (B= Be, Mg, Ca): A hybrid-DFT study R Zosiamliana, L Celestine, L Zuala, S Gurung, A Yvaz, DP Rai Journal of Energy Storage 134, 117826 , 2025 2025 Citations: 5
Modulation of electronic and piezoelectric properties of lead-free halide perovskites LiSnX3 (X= Cl, Br, and I) under applied pressure L Celestine, R Zosiamliana, B Lalroliana, L Hima, S Gurung, L Zuala, ... Materials Chemistry and Physics 343, 130961 , 2025 2025 Citations: 5
Confinement-induced altermagnetism in RuO 2 ultrathin films S Brahimi, D Prakash Rai, S Lounis Journal of Physics: Condensed Matter 37 (39), 395801 , 2025 2025 Citations: 18
Cu2XSiS4 (X= Ge, Sn, and Pb) materials for solar-cell applications: A DFT+ SCAPS-1D simulation H Laltlanmawii, L Celestine, R Zosiamliana, B Chettri, S Bhattarai, ... arXiv preprint arXiv:2509.20845 , 2025 2025 Citations: 1
Impact of Ruthenium Diffusion on the Electrical Properties of Thick Film Resistors AT Dekhkonov, G Abdurakhmanov, ME Tursunov, SM Norbekov, ... East European Journal of Physics, 375-381 , 2025 2025 Citations: 1
2D MXene-based photocatalysts for efficient water splitting and hydrogen evolution: a brief review CB Subba, P Mattipally, J Sivakumar, DP Rai J. IRAN CHEM. SOC. 23, 1825–1848 , 2025 2025 Citations: 4
A review on ionic conductivity optimization of lithium lanthanum zirconate by multi-element doping strategies for solid state/thin film battery WC Lim, DP Rai, P Rajput, A Sharma, S Lee, HJ Shin, DD Dang, ... Journal of Energy Storage 129, 117309 , 2025 2025 Citations: 2
Comprehensive Review of MAX Phase and MXene Materials: Synthesis, Properties and Applications CB Subba, DP Rai, ME Tursunov, AT Dekhkonov, Z Pachuau Carbon Letters , 2025 2025 Citations: 12
Recent progress on the solid-state materials for photocatalysis LD Tamang, S Gurung, Z Renthlei, C Lalengmawia, B Chettri, JP Singh, ... Discover Electrochemistry 2 (1), 28 , 2025 2025 Citations: 4
Electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X= Cl, Br, I): A DFT study LD Tamang, B Chettri, L Celestine, R Zosiamliana, S Gurung, A Laref, ... AIP Advances 15 (8) , 2025 2025 Citations: 3
Effect of applied pressure on the non-relativistic spin-splitting (NRSS) of FeSb2 altermagnet: A first-principles study SR Bhandari, R Tamang, K Shrestha, S Brahimi, S Lounis, DP Rai arXiv preprint arXiv:2507.22018 , 2025 2025 Citations: 2
MOST CITED SCHOLAR PUBLICATIONS
Theoretical prediction of electronic, transport, optical, and thermoelectric properties of Janus monolayers In2XO (X = S, Se, Te) DP Rai PHYSICAL REVIEW B 103, 085422 , 2021 2021 Citations: 162
Electronic, optical and thermoelectric investigations of Zintl phase AE3AlAs3 (AE= Sr, Ba): first-principles calculations A Bekhti-Siad, K Bettine, DP Rai, Y Al-Douri, X Wang, R Khenata, ... Chinese journal of physics 56 (3), 870-879 , 2018 2018 Citations: 156
Hexagonal boron nitride (h-BN) nanosheet as a potential hydrogen adsorption material: A density functional theory (DFT) study B Chettri, PK Patra, NN Hieu, DP Rai Surfaces and Interfaces 24, 101043 , 2021 2021 Citations: 144
First-principles computations of As-ternary alloys: a study on structural, electronic, optical and elastic properties S Touam, R Belghit, R Mahdjoubi, Y Megdoud, H Meradji, MS Khan, ... Bulletin of Materials Science 43 (1), 22 , 2020 2020 Citations: 129
First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X= Br, I) S Al-Qaisi, DP Rai, BU Haq, R Ahmed, TV Vu, M Khuili, SA Tahir, ... Materials Chemistry and Physics 258, 123945 , 2021 2021 Citations: 117
A theoretical investigation of the lead‐free double perovskites halides Rb 2 XCl 6 (X = Se, Ti) for optoelectronic and thermoelectric applications S Al‐Qaisi, AM Mebed, M Mushtaq, DP Rai, TA Alrebdi, RA Sheikh, ... Journal of computational chemistry 44 (19), 1690-1703 , 2023 2023 Citations: 114
Electronic and optical properties of bulk and surface of CsPbBr 3 inorganic halide perovskite a first principles DFT 1/2 approach M Ezzeldien, S Al-Qaisi, ZA Alrowaili, M Alzaid, E Maskar, A Es-Smairi, ... Scientific reports 11 (1), 20622 , 2021 2021 Citations: 111
The electronic, magnetic and optical properties of double perovskite A2FeReO6 (A= Sr, Ba) from first principles approach DP Rai, A Shankar, MP Ghimire, RK Thapa Computational Materials Science 101, 313-320 , 2015 2015 Citations: 104
Structural, electronic and magnetic properties of Fe2-based full Heusler alloys: A first principle study F Dahmane, Y Mogulkoc, B Doumi, A Tadjer, R Khenata, SB Omran, ... Journal of Magnetism and Magnetic Materials 407, 167-174 , 2016 2016 Citations: 87
Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K 2 O and Rb 2 O: Ab Initio Method ME Amine Monir, H Baltach, A Abdiche, Y Al-Douri, R Khenata, SB Omran, ... Journal of Superconductivity and Novel Magnetism 30 (8), 2197-2210 , 2017 2017 Citations: 83
Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations DP Rai Materials Science in Semiconductor Processing 128 (13), 105766 , 2021 2021 Citations: 81
Electronic and optical properties of cubic SrHfO3 at different pressures: a first principles study DP Rai, A Shankar, AP Sakhya, TP Sinha, B Merabet, R Khenata, ... Materials Chemistry and Physics 186, 620-626 , 2017 2017 Citations: 79
Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1xNixOsO6 double perovskites DP Rai RSC Advances 10, 16179 , 2020 2020 Citations: 78
First-principles calculations of rare earth (RE= Tm, Yb, Ce) doped ZnO: Structural, optoelectronic, magnetic, and electrical properties M Khuili, N Fazouan, H Abou El Makarim, EH Atmani, DP Rai, M Houmad Vacuum 181, 109603 , 2020 2020 Citations: 75
A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: a first principle study K Kaur, R Kumar, DP Rai Journal of alloys and compounds 763, 1018-1023 , 2018 2018 Citations: 73
A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3 S Al-Qaisi, R Ahmed, BU Haq, DP Rai, SA Tahir Materials Chemistry and Physics 250, 123148 , 2020 2020 Citations: 71
A theoretical analysis of elastic and optical properties of half Heusler MCoSb (M= Ti, Zr and Hf) H Joshi, DP Rai, L Hnamte, A Laref, RK Thapa Heliyon 5 (3) , 2019 2019 Citations: 66
Electronic, optical, and thermoelectric properties of Janus In-based monochalcogenides TV Vu, VTT Vi, HV Phuc, CV Nguyen, NA Poklonski, CA Duque, DP Rai, ... Journal of Physics: Condensed Matter 33 (22), 225503 , 2021 2021 Citations: 61
Structural, electronic and magnetic properties of new full Heusler alloys Rh2CrZ (Z= Al, Ga, In): First-principles calculations L Boumia, F Dahmane, B Doumi, DP Rai, SA Khandy, H Khachai, ... Chinese Journal of Physics 59, 281-290 , 2019 2019 Citations: 61
Study of the enhanced electronic and thermoelectric (TE) properties of Zr x Hf 1− x− y Ta y NiSn: a first principles study DP Rai, A Shankar, MP Ghimire, R Khenata, RK Thapa RSC Advances 5 (115), 95353-95359 , 2015 2015 Citations: 61
