Education
Academic Background-
Post Doctoral Fellow Beijing Computational Science Research Center, China Physics | Completed: 2014
Publications (143)
Selected Scholarly Contributions
A density functional theory study of Half-Metallic Ferromagnets (HMFs) behavior in Co2YSb (Y=Sc, Ti).
Dibya Prakash Rai
2103
Optoelectronic and piezoelectric properties of Ge–Sn terminated Perovskite–heterostructure: A first-principles study
2027
Effect of applied pressure on the nonrelativistic spin splitting of the altermagnet
FeSb
2
: A first-principles study
2026
A first-principles investigation of altermagnetism in CrSb
2
under applied pressure
2026
Insights into the OER/ORR/HER activity of a new MXene-family SnSiGeN
4
photocatalyst for water splitting: a first-principles study
2026
Comprehensive investigation of stability, electronic, magneto-optical, thermoelectric, and thermodynamic of Sr2CrWO6 and Sr2FeReO6 double perovskite oxide using DFT and DFT+U methods
2026
First‐Principles Study of Double Perovskite Hydrides Cs
2
RbAlH
6
and Rb
2
CaNiH
6
for Combined Hydrogen Storage and Semiconducting Applications
2026
Crystal structure, Hirshfeld surface analysis and DFT studies of 15-bromobenzo[4,5]quinolino[3,2,1-kl]phenothiazine
2026
2026
Multifunctional properties of Mn-Fe-Ni A-Site alloyed titanate perovskites for energy-harvesting applications: a first-principles study
2026
Exploring Ultralow Lattice Thermal Conductivity in Mg
3
AsX
3
(X = Br, Cl): Implications for Thermoelectric Applications from Density Functional Theory
2026
First-principles engineering of functional fluoro-perovskites KXF3 (X = Fe, Co): A study on stability, electronic, opto-magnetic, thermoelectric, and thermodynamic properties for spintronic and solar technologies
2026
Optoelectronic and photovoltaic characteristics of Cu2XSiS4 (X = Ge, Sn, and Pb) materials solar cell: A DFT+SCAPS-1D simulation
2026
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
2025
Enhanced optical and thermoelectric properties of Cu
3
Nb
1−
X
V
X
S
4
through chemical substitution: a DFT approach
2025
Group-I lead oxide X
2
PbO
3
(X = Li, Na, K, Rb, and Cs) glass-like materials for energy applications: a hybrid-DFT study
2025
A comprehensive study of electronic, optical, mechanical and piezoelectric properties of Li-based tin-halide perovskites using GGA, meta-GGA and HSE06 methods
2025
Exploring the functional properties of the diamond-like quaternary compound Li
2
ZnGeS
4
for potential energy applications: a theoretical approach
2025
Electronic structure of the altermagnet candidate
FeSb
2
: High-field torque magnetometry and density functional theory studies
2025
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
2025
A systematic investigation of Li- and Na-based perovskite hydrides as potential hydrogen storage materials
2025
Effects of multilayer stacking on the physical properties of 2D CdS using the DFT method
2025
Computational insights into α‐M
4
GaC
3
(M = Ti, Zr, and Hf) MAX‐phases: Stability, properties, and applications
2025
2025
Electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, I): A DFT study
2025
2D MXene-based photocatalysts for efficient water splitting and hydrogen evolution: a brief review
2025
Impact of Ruthenium Diffusion on the Electrical Properties of Thick Film Resistors
2025
Comprehensive review of MAX phase and MXene materials: synthesis, properties, and applications
2025
Modulation of electronic and piezoelectric properties of lead-free halide perovskites LiSnX3 (X = Cl, Br, and I) under applied pressure
2025
Hydrogen storage in bulk and surface slab of Li-based perovskite hydrides LiBH
3
(B = Be, Mg, Ca): A hybrid-DFT study
2025
Structural, mechanical, electronic, optical, and thermoelectric analysis of cubic-tetragonal halide perovskites CsGeX3 (X = Cl, Br, I)
2024
A first-principles study of mechanical, thermodynamics, optical, and thermoelectric characteristics of hexagonal CsGeX3 (X=Cl, Br, I) Perovskites
2024
Band engineering of Co1−xNixS2 with virtual crystal approximation: A first-principles calculations
2024
A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications
2024
First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)
2024
Study of Electrophysical and Optical Properties of Cotton Fibers Irradiated in γ-60Co Radiation Source
2024
Rare earth (Tm, Y, Gd, and Eu) doped ZnS monolayer: a comparative first-principles study
2024
The effect of oxygen atom substitution in the sulphur sites of the bulk ZnS: A DFT study
2024
Electronic, magnetic, and thermodynamic properties of orthorhombic
C
e
S
c
O
3
,
C
e
T
i
O
3
, and
C
e
V
O
3
using GGA and GGA+U
2024
In-Plane Hybrid Structure of h-BN and Graphene for Hydrogen Storage Application: A First-Principles Density Functional Theory Study
2024
Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications
2024
Half-Metallic Ferromagnetism in TM-Doped GaN Nanosheet — A Potential Candidate for Spintronics Device Application
2024
A DFT insight of the electronic, thermodynamic, and thermoelectric properties of RuO2
2024
Comprehensive investigation of structural, magnetic, electronic, optical, mechanical, and piezoelectric properties of ATiO3 (A = Mn, Fe, Ni) compounds for sustainable energy materials
2024
First-principles study of the electronic structure, Z2 invariant, and quantum oscillation in the kagome material CsV3Sb5
2024
First-Principles insights into ferromagnetic, optoelectronic and dynamical properties of Eu/Er Co-doped AlGaN
2024
Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study
2023
Thermal and Dynamic Radiation in the THz Range Under Spin Current Injection in Magnetic Junctions
2023
Study of electronic, magneto-optical and transport properties of double perovskite Ca2XMnO6 (X = Ti, Cr) under uniaxial compressive strain by using a DFT method
2023
Giant intrinsic magnetoresistance in spin-filtered tunnel junctions with ferrimagnetic electrode
2023
A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study
2023
DFT study on the structural, electronic, optical, and electrical properties of CuO based on GGA+U and TB-mBJ approximations
2023
Theoretical Investigation of Lead Perovskite PbXO3 (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach
2023
Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study
2022
Ab initio Insight of the Electronic, Structural, Mechanical and Optical Properties of X$$_3$$P$$_2$$ (X= Mg, Ca) from GGA and Hybrid Functional (HSE06)
2022
Electronic, mechanical, optical and piezoelectric properties of glass-like sodium silicate (Na
2
SiO
3
) under compressive pressure
2022
Electronic, mechanical and piezoelectric properties of glass-like complex Na2Si1−xGexO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0)
2022
Electronic, magnetic, optical and thermoelectric properties of co-doped Sn
1−2
x
Mn
x
A
x
O
2
(A = Mo, Tc): a first principles insight
2022
N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation
2022
Study of electronic and mechanical properties of single walled Carbon nanotube (SWCNT) via substitutional Boron doping in zigzag and armchair pattern
2022
Origin of strong Coulomb interactions in borophene: First-principles Wannier function analysis
2022
Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu3TaX4 (X = S, Se, and Te): An ab Initio Study
2022
Electronic and optical properties of cubic bulk and ultrathin surface [001] slab of CsPbBr
3
2022
Bilayer Heterostructure of Boron Nitride and Graphene for Hydrogen Storage: A First-Principles Study
2022
Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules
2022
Electronic and thermoelectric properties of chalcopyrite compounds Cu2(XY)S4 (X = Zn, Cd and Y = Sn, Pb): first-principles study
2021
A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)
2021
Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe
2
IrSi alloy
2021
Outstanding elastic, electronic, transport and optical properties of a novel layered material C
4
F
2
: first-principles study
2021
Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study
2021
Electronic, optical, and thermoelectric properties of Janus In-based monochalcogenides
2021
Hexagonal boron nitride (
h
-BN) nanosheet as a potential hydrogen adsorption material: A density functional theory (DFT) study
2021
Electronic, magnetic, optical and transport properties of wurtzite-GaN doped with rare earth (RE= Pm, Sm, and Eu): First principles approach
2021
A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals
2021
Enhanced H2 Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field
2021
Mechanical and thermodynamical properties of Fe2CoAl a full-Heusler alloy under hydrostatic pressure: A DFT study
2021
Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study
2021
Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe
2
CoAl: a DFT+U calculations
2020
Electronic properties and low lattice thermal conductivity (
κ
l
) of mono-layer (ML) MoS
2
: FP-LAPW incorporated with spin–orbit coupling (SOC)
2020
Electronic, magnetic, optical and thermoelectric properties of Ca
2
Cr
1−x
Ni
x
OsO
6
double perovskites
2020
Electronic and optical properties of 2D monolayer (ML) MoS2 with vacancy defect at S sites
2020
Perpendicular magnetocrystalline anisotropy energy (MAE) of 111-surface slab of Fe2CoAl
2020
2020
Electronic, and thermoelectric properties of half-heusler compounds MCoSb (M = Ti, Zr, Hf): a first principles study
2019
Structural, electronic and magnetic properties of new full Heusler alloys Rh2CrZ (Z = Al, Ga, In): First-principles calculations
2019
Effects of electron-correlation, spin-orbit coupling, and modified Becke-Johnson potential in double perovskites SrLaBB′O6(B = Ni, Fe; B′ = Os, Ru)
2019
Electronic Properties of Hydrogenated Hexagonal Boron Nitride (h-BN): DFT Study
2019
2018
Electronic, elastic and X-ray spectroscopic properties of direct and inverse full Heusler compounds Co
2
FeAl and Fe
2
CoAl, promising materials for spintronic applications: a DFT+
U
approach
2018
Preparation and characterization of (CuInTe2)1-x(TaTe)x solid solutions (0
2018
Insight into the structural, electronic and elastic properties of AInQ2 (A: K, Rb and Q: S, Se, Te) layered structures from first-principles calculations
2018
Spin-induced transition metal (TM) doped SnO 2 a dilute magnetic semiconductor (DMS): A first principles study
2018
A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study
2018
Electronic and Magnetic Properties of Fe Atomic Chain and Fe Atomic Plane: Anab initioStudy
2018
The electronic and thermoelectric properties of a d2/d0type tetragonal half-Heusler compound, HfSiSb: a FP-LAPW method
2017
Thermoelectric properties of tetragonal half-Heusler compounds, TiXSb (X = Ge, Si): A probe from Density Functional Theory (DFT)
2017
Electronic and optical properties of cubic SrHfO3 at different pressures: A first principles study.
Dibya Prakash Rai
2017
Electronic, optical and thermoelectric properties of bulk and surface (001) CuInTe2 : A first principles study.
Dibya Prakash Rai
2017
Investigation of the structural, electronic and optical properties of the cubic RbMF3 perovskites (M = Be, Mg, Ca, Sr and Ba) using modified Becke-Johnson exchange potential.
Dibya Prakash Rai
2017
Effect of Fe-Ru doping in the electronic and thermoelectric properties of new filled skutterudite Ba(Fe,Ru)4 As12.
Dibya Prakash Rai
2017
Optoelectronic and thermoelectric properties of Zintl YLi3 A2(A = Sb, Bi) com- pounds through modified Becke-Johnson potential.
Dibya Prakash Rai
2016
Energy Bands and Thermoelectricity of Filled Skutterudite EuRu4 As12.
Dibya Prakash Rai
2016
Band Structure Simulations of the Structural, Electronic, Magnetic, and Half- Metallic Features of the Ti2 CoAl1x Snx (x = 0, 0.25, 0.50, 0.75, 1) Heusler Alloys.
Dibya Prakash Rai
2016
Band-gap engineering of La1-x Ndx AlO3 (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study.
Dibya Prakash Rai
2016
A systematic study of LaAlO3 with variation of Nd doping, case of band gap tuning: A first principles methed.
Dibya Prakash Rai
2016
GGA+U and mBJ+U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO3 compound with spinorbit coupling.
Dibya Prakash Rai
2016
A first principles study of Nd doped cubic LaAlO3 perovskite: mBJ+U study.
Dibya Prakash Rai
2016
FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu4 Sb12.
Dibya Prakash Rai
2016
Electronic, optical and thermoelectric properties of PrMO3 (M=Al,Ga,In) from rst-principles calculations.
Dibya Prakash Rai
2016
Structural, electronic and magnetic properties of Fe2 -based full Heusler alloys: A first principle study.
Dibya Prakash Rai
2016
Electronic structure and thermoelectricity of filled skutterudite CeRu4 As12.
Dibya Prakash Rai
2016
Energy band structure, elastic and optical constants of the filled skutterudite CeRu4As12.
Dibya Prakash Rai
2016
Ferromagnetism in d0 binary compounds MC (M = Be, Mg, Ca, Sr, Ba and Ra): A modified Becke Johnson potential study.
Dibya Prakash Rai
2016
Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1-x-yTayNiSn: A first principles study.
Dibya Prakash Rai
2015
The electronic, magnetic and optical properties of double perovskite A2FeReO6 (A = Sr, Ba) from first principles approach.
Dibya Prakash Rai
2015
Investigation of elastic and optical properties of EuFe4P12 by first principles calculation.
Dibya Prakash Rai
2015
Study of 5f electron based filled skutterudite compound EuFe4Sb12, a thermoelectric (TE) material: FP-LAPW method.
Dibya Prakash Rai
2015
Study of half-metallic properties of Co2YGe (Y = Sc, Ti, V, Cr, Mn, Fe): A density functional theory.
Dibya Prakash Rai
2014
A DFT study of BeX (X = S, Se, Te) semiconductor: Modified Becke Johnson (mBJ) potential.
Dibya Prakash Rai
2014
Study of electronic, magnetic, optical and elastic properties of Cu2MnAl a gapless full Heusler compound.
Dibya Prakash Rai
2014
Prediction of Half-Metallic Ferromagnetism (HMF) in hypothetical Heusler compound Co2VSb using modified Becke Johnson (mBJ) potential.
Dibya Prakash Rai
2014
Ground state properties of filled skutterudite EuRu4P12: A first principles study.
Dibya Prakash Rai
2013
A first principle study of Co2CrZ (Z=In, Sn, Sb) based on FP-LAPW method.
Dibya Prakash Rai
2013
An ab initio study of the half-metallic properties of Co2TGe (T=Sc, Ti, V, Cr, Mn, Fe): LSDA+ U method.
Dibya Prakash Rai
2013
A first principle study of Co2MnGe a Heusler compound.
Dibya Prakash Rai
2013
Study of Heusler compounds Co2YSi (Y = Mn, Cr) using a Full Potential Linearized Augmented Plane Wave (FP-LAPW) method.
Dibya Prakash Rai
2012
Calculation of coulomb repulsion (U) for 3d transition elements in Co2YAl type Heusler alloys.
Dibya Prakash Rai
2012
A ground state study of X2YZ (X = Co, Y = Mn, Z = Ge, Sb) by using LSDA+ U method.
Dibya Prakash Rai
2012
A half-metallic ferromagnetism study of Co2YAl(Y=Zr, Nb, Hf) based on GGA.
Dibya Prakash Rai
2012
An investigation of semiconducting behavior in the minority spin of Co2CrZ (Z = Ga, Ge, As): LSDA and LSDA + U method.
Dibya Prakash Rai
2012
Study of the structural properties of Co2YGe(Y = Sc, Ti, V, Cr, Mn, Fe) by GGA method.
Dibya Prakash Rai
2012
Study of half-metallic properties in Co2CrSb using GGA and LSDA.
Dibya Prakash Rai
2012
A Density Functional Theory (DFT) study of Co2CrGe: LSDA method.
Dibya Prakash Rai
2012
Electronic structure and magnetic properties of Co2MnSi by using LSDA+U method.
Dibya Prakash Rai
2012
A first principles study of Co2MnSi a full-Heusler compound: LSDA method.
Dibya Prakash Rai
2012
A comparative study of a Heusler alloy Co2FeGe using LSDA and LSDA+U.
Dibya Prakash Rai
2012
A ground state study of structural and magnetic properties of Co2CrGe: A GGA method.
Dibya Prakash Rai
2012
Electronic structure and magnetic properties of X2YZ (X = Co, Y = Mn, Z = Ge, Sn) type Heusler compounds: A first principle study.
Dibya Prakash Rai
2012
Magnetic and electronic properties of half-metallic NiTbSb: A first principles study.
Dibya Prakash Rai
2012
Study of energy bands and magnetic properties of Co2CrSi Heusler alloy.
Dibya Prakash Rai
2011
Study of Co2MnAl Heusler alloy as half metallic ferromagnet.
Dibya Prakash Rai
2010