Dibya Prakash Rai

RESEARCH INTERESTS

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

Scopus Publications

Effects of multilayer stacking on the physical properties of 2D CdS using the DFT method
Ibrahim Bziz, El Houssine Atmani, Adil Es-Smairi, Nejma Fazouan, A. Yvaz, and D.P. Rai
Elsevier BV



A review on perovskite materials for photovoltaic applications
Lalruat Sanga, Celestine Lalengmawia, Zosiamliana Renthlei, Sougaijam Thasana Chanu, Lalhum Hima, Ningthoujam Surajkumar Singh, Andre Yvaz, Sagar Bhattarai, and D.P. Rai
Elsevier BV



A systematic investigation of Li- and Na-based perovskite hydrides as potential hydrogen storage materials
R. Zosiamliana, Bernard Lalroliana, L. Celestine, Lalhum Hima, S. Thasana Chanu, Lalhriat Zuala, A. Yvaz, and D.P. Rai
Elsevier BV



Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl

This study conducts a comprehensive first‐principles investigation of the IrMnAl Heusler alloy, highlighting its magnetic properties and assessing the effects of pressure‐induced phase shift. The limitation of Generalized Gradient Approximation (GGA) in accurately representing the magnetic behaviour of the compound is addressed by employing the GGA+U (Hubbard potential) approach, which more effectively captures the electronic features. At 5.6 GPa pressure, a novel structural phase transition from the cubic F 3 m, to the P 3 m space group is observed. The calculated Curie temperature, combined with the analysis of Mn‐Mn exchange interaction, sheds light on the weak ferromagnetism observed in the new phase of the compound.


Role of self-generated Hubbard U-value on fundamental properties of Cr-based full Heusler alloys Cr<inf>2</inf>XAl (X = Ti, Zr, Hf): A thorough first-principles investigation
Karthik Gopi, R. Zosiamliana, Lalrin Kima, D.P. Rai, and Ravichandran Kuppan
Elsevier BV



Electronic structure of the altermagnet candidate FeSb2: High-field torque magnetometry and density functional theory studies
Cole Phillips, Ganesh Pokharel, Kyryl Shtefiienko, Shalika R. Bhandari, David E. Graf, D. P. Rai, and Keshav Shrestha
American Physical Society (APS)



The effect of on-site and inter-site Hubbard correction in the thermoelectric properties of quaternary Heusler alloys NaHfXSn (X = Co, Rh, Ir): a first-principles study
R. Zosiamliana, L. Celestine, Shivraj Gurung, Y. Rangeela Devi, Ningthoujam Surajkumar Singh, A. Yvaz, A. Laref, and D. P. Rai
Royal Society of Chemistry (RSC)
The Hubbard-corrected density functional theory (DFT) has been shown to effectively mitigate self-interaction errors in studying the properties of various materials.


A comprehensive study of electronic, optical, mechanical and piezoelectric properties of Li-based tin-halide perovskites using GGA, meta-GGA and HSE06 methods
Celestine Lalengmawia, Zosiamliana Renthlei, Shivraj Gurung, Lalhriat Zuala, Lalrinthara Pachuau, Ningthoujam Surajkumar Singh, Lalmuanpuia Vanchhawng, Karthik Gopi, A. Yvaz, and D. P. Rai
Royal Society of Chemistry (RSC)
Schematic presentation of piezoelectric device of LiSnX3 for the generation of electricity.


Enhanced optical and thermoelectric properties of Cu<inf>3</inf>Nb<inf>1−X</inf>V<inf>X</inf>S<inf>4</inf> through chemical substitution: a DFT approach
Bernard Lalroliana, Lalmuanchhana, Lalhumhima, L. Celestine, Dibya Prakash Rai, Lalrinthara Pachuau, N. Surajkumar Singh, Shivraj Gurung, and Lalhriatzuala
Royal Society of Chemistry (RSC)
This study presents theoretical investigations of a 2 × 2 × 2 supercell structure of Cu3Nb1−XVXS4 (X = 0.00, 0.25, 0.50, 0.75, 1.00) for optoelectronic and thermoelectric applications within DFT.


Comprehensive investigation of structural, magnetic, electronic, optical, mechanical, and piezoelectric properties of ATiO<inf>3</inf> (A = Mn, Fe, Ni) compounds for sustainable energy materials
Lalhumhima, Bernard Lalroliana, Lalmuanchhana, R Zosiamliana, D P Rai, R C Tiwari, and Lalhriatzuala
IOP Publishing
Abstract This work employs density functional theory (DFT) to investigate the characteristics of ATiO3 (A = Mn, Fe, Ni) by utilizing generalized gradient approximation (GGA) and DFT + U formalisms. Our results reveal that the investigated compounds exhibit a ground-state magnetic arrangement in the G-type antiferromagnetic configuration. Substitution of the A-site atoms along the row leads to a decrease in volume due to poor electronic shielding effects with transition metals. All systems investigated are stable under dynamical conditions, with no imaginary phonon. From the formation energy calculations, NiTiO3 was identified as the most formable and stable compound. DFT + U was most effective for FeTiO3, resulting in significantly wider bandgaps compared to the GGA-level bandgaps. Optical properties such as static dielectric constants, refractive index, and reflectivity were overestimated by the GGA when compared to DFT + U results. The absorption edges of FeTiO3, MnTiO3, and NiTiO3 were analyzed, with DFT + U showing delayed onset compared to GGA. FeTiO3 was found to be the most effective absorber within the visible spectrum according to DFT + U, while NiTiO3 was predicted to be the best absorber by GGA. Each compound’s mechanical stability was tested and verified based on the Born criteria, with FeTiO3 exhibiting the highest elastic moduli under DFT + U, while NiTiO3 had the highest shear and Young’s modulus according to GGA. Among the studied compounds, FeTiO3 is the best-performing and most efficient piezoelectric compound with e 16 = 5.418 C  m − 2 under DFT + U. Overall, the studied compounds demonstrate promising capabilities for a wide range of applications in the field of photovoltaic devices, and piezoelectric materials, due to their remarkable optical, and piezoelectric properties.


A first-principles study of mechanical, thermodynamics, optical, and thermoelectric characteristics of hexagonal CsGeX<inf>3</inf> ( X = Cl, Br, I) Perovskites
E. Maskar, A. Fakhim Lamrani, M. Belaiche, Mountaser ES-SEMYHY, M. Khuili, Mattipally Prasad, J. Sivakumar, Amel Laref, and D. P. Rai
World Scientific Pub Co Pte Ltd
In this research, we have employed the Density Functional Theory (DFT) to successfully study the structural, elastic, thermoelectric, and optoelectronic properties of hexagonal halide perovskites CsGeX3 ([Formula: see text], Cl, and Br). We used the Modified Becke–Johnson (MBJ-GGA) potential approximation to profoundly describe the band structure. The compounds of this interesting study are ductile, anisotropic, and mechanically stable. Our study showed that the optical properties are significant, among which are the following: the absorption is higher in the ultraviolet range, and the transmittance reaches a maximum level, which is 80% in the visible and infrared ranges. These substances can be employed in various optoelectronic systems that work in visible and ultraviolet energies. Furthermore, the transport properties are remarkably improved and reached the ZT [Formula: see text]. These characteristics proved that they have an interesting potential for thermoelectric uses. We emphasized that this study provided the theoretical foundation of these structures’ elastic, electronic, and optical properties.


A DFT insight of the electronic, thermodynamic, and thermoelectric properties of RuO<inf>2</inf>
E Maskar, A Fakhim Lamrani, R Zosiamliana, and D P Rai
IOP Publishing
Abstract In this study, we explore the structural, electronic, thermodynamic, and thermoelectric properties of RuO2 using density functional theory. The derived equilibrium structural parameters agree with other theoretical and experimental results. The widely used modified Becke–Johnson (mBJ-GGA) potential is adopted for accurate electronic band gap estimation. To incorporate the effect of the extended orbital of the Ru atom, spin-orbit coupling has been used in combination with the mBJ potential. The investigation of electronic properties revealed an indirect semi-conducting nature with a band gap along the W-L symmetry. The calculated band gaps are 1.685 and 1.658 eV from mBJ and mBJ + SOC, respectively. The dynamical stability is tested and verified by calculating the phonon dispersion curve. We have employed the quasiharmonic approximation-based Gibbs2 package to determine the pressure and temperature-dependent thermodynamical parameters, such as cell volume, Debye temperature, heat capacity, entropy, and thermal expansion coefficient. This study uses the BoltzTraP simulation algorithm to determine the thermoelectric parameters such as the Seebeck coefficient, electrical conductivity, and thermal conductivity.


Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications
L Celestine, R Zosiamliana, Lalrin Kima, Bhanu Chettri, Y T Singh, Shivraj Gurung, N Surajkumar Singh, A Laref, and D P Rai
IOP Publishing
Abstract Recent studies have reported that lead-halide perovskites are the most efficient energy-harvesting materials. Regardless of their high-output energy and structural stability, lead-based products have risk factors due to their toxicity. Therefore, lead-free perovskites that offer green energy are the expected alternatives. We have taken CsGeX3 (X = Cl, Br, and I) as lead-free halide perovskites despite knowing the low power conversion rate. Herein, we have tried to study the mechanisms of enhancement of energy-harvesting capabilities involving an interplay between structure and electronic properties. A density functional theory simulation of these materials shows a decrease in the band gaps, lattice parameters, and volumes with increasing applied pressure. We report the high piezoelectric responses and high electro-mechanical conversion rates, which are intriguing for generating electricity through mechanical stress.


Half-Metallic Ferromagnetism in TM-Doped GaN Nanosheet — A Potential Candidate for Spintronics Device Application
Narmin Arif Ismayilova and Dibya Prakash Rai
World Scientific Pub Co Pte Ltd
Density functional theory (DFT) analyses were carried out to study electronic structures and magnetic properties of Mn- and Cu-doped GaNNS. To investigate the influence of transition metal atoms (TM) on magnetic properties, we substituted Ga atoms with Mn and Cu atoms in different concentrations. Investigation shows that TM leads to electronic structural reconstruction which changes their properties in this way, and plays a significant role in spin polarization. Although the pure nanosheet is a nonmagnetic semiconductor, the doped atoms induce magnetism in the structure. The band gap changes monotonically depending on the concentration of TM atoms. The observed good half-metal ferromagnetism GaNNS:Mn, allows them to be a potential candidate for use in spintronics. The local magnetic moment calculated from Mulliken analyses for the Mn atom is approximately 4.05 [Formula: see text]B.


Preface
Dibya Prakash Rai, Kingsley O. Obodo, and Jitendra Pal Singh
BENTHAM SCIENCE PUBLISHERS



Surface segregation in Pt<inf>3</inf>Nb and Pt<inf>3</inf>Ti using density functional theory-based methods
Kingsley O. Obodo, Lalrin Kima, Adedapo S. Adeyinka, and Dibya Prakash Rai
BENTHAM SCIENCE PUBLISHERS
First-principles DFT calculations were used to investigate surface segregation processes in ordered Pt3X (where X=Nb, Ti) alloys. Using pristine Pt (111) surface as a reference, the effect of surface segregation on the adsorption energy of O2 atoms in Pt3X alloys was evaluated. Our results showed that surface segregation due to direct exchange is only feasible for the Pt3Nb alloy (Esegr = - 0.3833 eV) but not for its Ti analogue (Esegr = 0.516 eV). In contrast, for both Pt3X alloys, surface segregation due to antisite migration and leading to the formation of a Pt-skin or overlayer, favouring oxygen atom adsorption, an essential step in ORR, is possible. Interestingly, reverse migration of X atoms from the bulk to replace Pt atoms on the surface is an endothermic process and is thus very unlikely. Analysis of the surface segregation energy for configurations involving a direct exchange of Pt atoms located beyond the third layer in the slab model with Nb atoms at the surface indicates the formation of pristine bulk like Pt (111) surface from Pt3Nb surface is unlikely. The energy of adsorption for the O-atom on pristine Pt (111) surface shows that the presence of minute quantities of dopant Nb atoms in the sub-surface layer could enhance its suitability for ORR. Comparison of O-atom adsorption energy on the various surface segregation models of Pt3X alloys to that of pristine Pt (111) surface shows that the formations of a Pt-skin or overlayer on the Pt3Nb surface due to surface segregation change the O-atom adsorption energy on this surface to 0.34 eV which is just 0.14 eV higher than the optimal value of 0.20 eV. Our results also show that the binding of an oxygen atom to the fcc Pt site in Pt3Ti is lower in energy compared to its binding on a pristine Pt (111) surface. In comparison, the binding of an oxygen atom to the fcc Pt site in Pt3Ti is of the same magnitude as that of the pristine Pt (111) surface.&lt;br&gt;


Advanced materials and nano systems: Theory and experiment (Part 3)
BENTHAM SCIENCE PUBLISHERS
The discovery of new materials and the manipulation of their exotic properties for device fabrication is crucial for advancing technology. Nanoscience, and the creation of nanomaterials have taken materials science and electronics to new heights for the benefit of mankind. Advanced Materials and Nanosystems: Theory and Experiment covers several topics of nanoscience research. The compiled chapters aim to update readers by highlighting modern developments in materials science theory and experiments. The significant role of new materials in future technology is also demonstrated. The book serves as a reference for curriculum development in technical institutions and research programs in the field of physics, chemistry and applied areas of science like materials science, chemical engineering and electronics. This part covers 11 topics in these areas: 1- Role of Plasmonic Metal-semiconductor Heterostructure in Photo Catalytic Hydrolysis and Degradation of Toxic Dyes 2 -BaZrO3-Based Ceramics and Ceramic Composites as Smart Materials for Advanced Applications 3 -A High-capacity Anode Material for Lithium-ion Batteries is Sili-graphene Type SiC3 4 -An Introduction to the Fabrication of White Light-emitting Diodes 5 -Electronic and Piezoelectric Properties of Nonmetal Doped II-VI Monolayer Compounds 6- A Theoretical Investigation on the New Quaternary MAX-phase Compounds 7- Surface Segregation in Pt 3 Nb and Pt 3 Ti using Density Functional-based Methods. 8- Nanoparticles and Environmental Health 9 -Investigation for Optimum site for adsorption and population effect of Lithium on Silicene Monolayer 10- Strategies for Synthesizing Metal Oxide Nanoparticles and the Challenges 11- Heterogeneous Semiconductor Photocatalysis for Water Purification: Basic Mechanism and Advanced Strategies


Structural, mechanical, electronic, optical, and thermoelectric analysis of cubic-tetragonal halide perovskites CsGeX<inf>3</inf> (X = Cl, Br, I)
E. Maskar, A. Fakhim Lamrani, M. Belaiche, A. Es-Smairi, A. Laref, M. Prasad, J. Sivakumar, and D. P. Rai
Springer Science and Business Media LLC



In-Plane Hybrid Structure of h-BN and Graphene for Hydrogen Storage Application: A First-Principles Density Functional Theory Study
Bhanu Chettri, Prasanta Kumar Patra, Yumnam Thakur Singh, Zosiamliana Renthlei, Lalrinkima, Lalrinthara Pachuau, Mohammed Ezzeldien, Amel Laref, and Dibya Prakash Rai
American Chemical Society (ACS)



An ab initio study of electronic, mechanical, and piezoelectric properties of the trigonal, tetragonal and cubic phases of lead-free perovskite SnBO<inf>3</inf> (B = Ti, Zr, Hf)
Lalhumhima, Bernard Lalroliana, R. Zosiamliana, Lalmuanchhana, Dibya Prakash Rai, Ramesh Chandra Tiwari, Lalmuanpuia Vanchhawng, Lalrinthara Pachuau, and Lalhriatzuala
Elsevier BV



Rare earth (Tm, Y, Gd, and Eu) doped ZnS monolayer: a comparative first-principles study
Adil Es-Smairi, Nejma Fazouan, E Maskar, Ibrahim Bziz, Mohammed Sabil, Ayan Banik, and D P Rai
IOP Publishing
Abstract In this current study, we used the density functional theory method to examine the physical properties of ZnS nanosheets doped with Tm, Y, Gd, and Eu at a concentration of 6.25%. The non-magnetic phase is energetically stable when doped with Y and Tm. However, the ferromagnetic state is thermodynamically stable when doped with Eu and Gd, show negative formation energy. The optimised structure is a planar structure for all doped systems, with an increase in the lattice parameter and bond length. On doping, the Fermi level is pushed into the conduction band, narrowing the band gap and exhibiting typical n-type semiconducting behaviour. In a wider optical window, Tm and Y-doped systems have lower reflectance and more excellent transmittance than Gd and Eu-doped systems in the visible light spectrum. The electrical conductivity has been calculated using the BoltzTrap package. The electrical conductivity has been enhanced by doping, making it suitable for optoelectronic, solar cells, spintronics, and thermoelectrics applications.


Electronic, magnetic, and thermodynamic properties of orthorhombic CeScO<inf>3</inf>, CeTiO<inf>3</inf>, and CeVO<inf>3</inf> using GGA and GGA+U
E. Maskar, A. Fakhim Lamrani, Adil Es-Smairi, Ahmed Louardi, A. Yvaz, and D.P. Rai
Elsevier BV



First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)
R Zosiamliana, Lalrin Kima, Zodin Mawia, Lalhriat Zuala, G Abdurakhmanov, and D P Rai
IOP Publishing
Abstract In this study, we explored the electronic and thermoelectric (TE) properties of the Na-based Quaternary Heusler Alloys (QHAs) NaHfXGe (X = Co, Rh, Ir) using density functional theory (DFT). We performed the spin-polarized DFT calculations at the general gradient approximation (GGA) level and confirmed the ground state non-magnetic configuration of NaHfXGe. The mechanical and thermodynamical stabilities are analyzed and discussed to validate the stability by calculating the elastic constant and phonon dispersion curve. A thorough investigation on the electronic properties are carried out by performing the GGA, GGA+U, and GGA+SOC formalism where we report the semi-conducting characteristic of NaHfCoGe and NaHfRhGe QHAs. However, NaHfIrGe is predicted to be a non-magnetic metal. From the calculated optical properties we found that the most active optical absorption occurs within the vis–UV region with α &gt; 105 cm−1, therefore the studied QHAs are proposed to be a promising optoelectronic materials. The results of the thermodynamic properties have shown that NaHfXGe follows Debye’s low-temperature specific heat law and the classical thermodynamics of the Dulong-Petit law at high temperatures. The calculated TE efficiency using GGA+SOC formalism at T = 1200 K are ZT∼1.22 and 0.57 for NaHfCoGe and NaHfRhGe, suggesting that these materials are potential TE materials to operate at high temperature.


Study of Electrophysical and Optical Properties of Cotton Fibers Irradiated in γ-⁶⁰Co Radiation Source
A. T. Mamadalimov, N. K. Khakimova, Sh.M. Norbekov, A.Kh. Yunusov, and D. P. Rai
Springer Science and Business Media LLC



The effect of oxygen atom substitution in the sulphur sites of the bulk ZnS: A DFT study
Adil Es-Smairi, Nejma Fazouan, E. Maskar, Ibrahim Bziz, Mohammed Sabil, and D.P. Rai
Elsevier BV

RECENT SCHOLAR PUBLICATIONS

A review on perovskite materials for photovoltaic applications
L Sanga, C Lalengmawia, Z Renthlei, ST Chanu, L Hima, NS Singh, ...
Next Materials 7, 100494 2025



Role of self-generated Hubbard U-value on fundamental properties of Cr-based full Heusler alloys Cr2XAl (X= Ti, Zr, Hf): A thorough first-principles investigation
K Gopi, R Zosiamliana, L Kima, DP Rai, R Kuppan
Materials Today Communications, 112008 2025



A systematic investigation of Li-and Na-based perovskite hydrides as potential hydrogen storage materials
R Zosiamliana, B Lalroliana, L Celestine, L Hima, ST Chanu, L Zuala, ...
International Journal of Hydrogen Energy 105, 748-758 2025



Effects of multilayer stacking on the physical properties of 2D CdS using the DFT method
I Bziz, EH Atmani, A Es-Smairi, N Fazouan, A Yvaz, DP Rai
Solid State Communications, 115893 2025



Electronic structure of the altermagnet candidate : High-field torque magnetometry and density functional theory studies
C Phillips, G Pokharel, K Shtefiienko, SR Bhandari, DE Graf, DP Rai, ...
Physical Review B 111 (7), 075141 2025



The effect of on-site and inter-site Hubbard correction in the thermoelectric properties of quaternary Heusler alloys NaHfXSn (X= Co, Rh, Ir): a first-principles study
R Zosiamliana, L Celestine, S Gurung, YR Devi, NS Singh, A Yvaz, ...
New Journal of Chemistry 49 (10), 3902-3917 2025



A comprehensive study of electronic, optical, mechanical and piezoelectric properties of Li-based tin-halide perovskites using GGA, meta-GGA and HSE06 methods
C Lalengmawia, Z Renthlei, S Gurung, L Zuala, L Pachuau, NS Singh, ...
New Journal of Chemistry 2025



Enhanced optical and thermoelectric properties of Cu 3 Nb 1− XVXS 4 through chemical substitution: a DFT approach
B Lalroliana, L Celestine, DP Rai, L Pachuau, NS Singh, S Gurung
New Journal of Chemistry 2025



Structural phase transition, electronic and mechanical properties of NaVO3: a density functional theory study
L Celestine, R Zosiamliana, S Gurung, SR Bhandari, A Banik, DP Rai
Advances in Nanostructures, 231-250 2025



Pressure-sensitive germanate glass-Li₂GeO₃, a multifunctional energy material: a theoretical study
R Zosiamliana, L Celestine, L Zuala, B Chettri, Z Mawia, ...
High Pressure Research, 1-28 2024



Confinement-induced altermangetism in RuO thin films
S Brahimi, DP Rai, S Lounis
arXiv preprint arXiv:2412.15377 2024



First-Principles insights into ferromagnetic, optoelectronic and dynamical properties of Eu/Er Co-doped AlGaN
S Belhachi, L Celestine, DP Rai, S Goumri-Said
Physica Scripta 2024



Recent progress on the solid-state materials for photocatalysis
LD Tamang, S Gurung, R Zosiamliana, L Celestine, B Chettri, JP Singh, ...
arXiv preprint arXiv:2412.07110 2024



Newly discovered magnetic phase: A brief review on Altermagnets
R Tamang, S Gurung, DP Rai, S Brahimi, S Lounis
arXiv preprint arXiv:2412.05377 2024



A comprehensive study of electronic and piezoelectric properties of Li-based Tin-halide perovskites from GGA and Meta-GGA
C Lalengmawia, Z Renthlei, S Gurung, L Zuala, L Pachuau, NS Singh, ...
arXiv preprint arXiv:2412.05383 2024



Modulation of electronic and piezoelectric properties of lead-free halide perovskites LiSnX (X = Cl, Br, and I) under applied pressure
C Lalengmawia, R Zosiamliana, B Lalroliana, L Hima, S Gurung, L Zuala, ...
arXiv preprint arXiv:2412.05395 2024



First-principles study of the electronic structure, Z2 invariant and quantum oscillation in the kagome material CsV3Sb5
SR Bhandari, M Zeeshan, V Gusain, K Shrestha, DP Rai
APL Quantum 1, 046118 2024



A first-principles study of mechanical, thermodynamics, optical, and thermoelectric characteristics of hexagonal CsGeX₃ (, Br, I) Perovskites
E Maskar, AF Lamrani, M Belaiche, M Es-Semyhy, M Khuili, M Prasad, ...
International Journal of Modern Physics B 38 (29), 2450395 2024



Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl
H Joshi, A Laref, A Yvaz, DP Rai
Advanced Theory and Simulations, 2401151 2024



Structural phase transition, electronic and mechanical properties density of functional NaVO theory
L Celestine, R Zosiamliana, S Gurung, SR Bhandari, A Banik, DP Rai
Advances in Nanostructures: Processing and Methodology to Grow 2024

MOST CITED SCHOLAR PUBLICATIONS

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
Citations: 141



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
Citations: 129



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
Citations: 117



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
Citations: 95



A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (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
Citations: 92



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
Citations: 90



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
Citations: 81



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
Citations: 80



Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K₂O and Rb₂O: Ab Initio Method
ME Amine Monir, H Baltach, A Abdiche, Y Al-Douri, R Khenata, SB Omran, ...
Journal of Superconductivity and Novel Magnetism 30, 2197-2210 2017
Citations: 75



Electronic and optical properties of bulk and surface of CsPbBr₃ 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
Citations: 67



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
Citations: 66



Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1xNixOsO6 double perovskites
DP Rai
RSC Advances 10, 16179 2020
Citations: 61



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
Citations: 60



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
Citations: 59



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
Citations: 57



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
Citations: 55



Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb
K Kaur, DP Rai, RK Thapa, S Srivastava
Journal of Applied Physics 122 (4) 2017
Citations: 52



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
Citations: 51



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
Citations: 51



A comparative study of a Heusler alloy Co2FeGe using LSDA and LSDA+ U
DP Rai, A Shankar, MP Ghimire, RK Thapa
Physica B: Condensed Matter 407 (18), 3689-3693 2012
Citations: 51