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  1. Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules

    Article • ACS Omega, October 2022, American Chemical Society (ACS)

    Dr. Dibya Prakash Rai

  2. Bilayer Heterostructure of Boron Nitride and Graphene for Hydrogen Storage: A First-Principles Study

    Article • Energy & Fuels, October 2022, American Chemical Society (ACS)

    Dr. Dibya Prakash Rai

  3. Advanced Materials and Nano Systems: Theory and Experiment - Part 2

    Article • September 2022, Bentham Science Publishers

    Dr. Dibya Prakash Rai

  4. Advanced Materials and Nano Systems: Theory and Experiment (Part-1)

    Article • August 2022, Bentham Science Publishers

    Dr. Dibya Prakash Rai

  5. Electronic and optical properties of cubic bulk and ultrathin surface [001] slab of CsPbBr3

    Article • Surfaces and Interfaces, June 2022, Elsevier

    Dr. Dibya Prakash Rai

  6. Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu3TaX4 (X = S, Se, and Te): An ab Initio Study

    Article • ACS Omega, May 2022, American Chemical Society (ACS)

    Dr. Dibya Prakash Rai

  7. Origin of strong Coulomb interactions in borophene: First-principles Wannier function analysis

    Article • Journal of Applied Physics, April 2022, American Institute of Physics

    Dr. Dibya Prakash Rai

  8. Study of electronic and mechanical properties of single walled Carbon nanotube (SWCNT) via substitutional Boron doping in zigzag and armchair pattern

    Article • Surfaces and Interfaces, April 2022, Elsevier

    Dr. Dibya Prakash Rai

  9. 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

    Article • Journal of Molecular Graphics and Modelling, March 2022, Elsevier

    Dr. Dibya Prakash Rai

  10. Electronic, mechanical, optical and piezoelectric properties of glass like sodium silicate (Na 2 SiO 3 ) under compressive pressure

    Article • February 2022, Authorea, Inc.

    Dr. Dibya Prakash Rai

  11. Electronic, magnetic, optical and thermoelectric properties of co-doped Sn1−2xMnxAxO2(A = Mo, Tc): a first principles insight

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  12. Electronic, mechanical and piezoelectric properties of glass-like complex Na2Si1−xGexO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0)

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  13. Electronic, mechanical, optical and piezoelectric properties of glass-like sodium silicate (Na2SiO3) under compressive pressure

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  14. Ab initio calculations of Electronic, Magneto-Optical, and Transport Properties of the Ga1-2xSmxEuxN alloy (x = 0.0625) by GGA, GGA + U, and TB-mBj approximations

    Article • Indian Journal of Physics, November 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  15. Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

    Article • ACS Omega, November 2021, American Chemical Society (ACS)

    Dr. Dibya Prakash Rai

  16. Study of optical and magnetic properties of Mn-substituted bismuth ferrite thin films

    Article • Journal of Materials Science Materials in Electronics, October 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  17. Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

    Article • Scientific Reports, October 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  18. 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)

    Article • Journal of Superconductivity and Novel Magnetism, October 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  19. Mechanical and thermodynamical properties of Fe2CoAl a full-Heusler alloy under hydrostatic pressure: A DFT study

    Article • Materials Chemistry and Physics, September 2021, Elsevier

    Dr. Dibya Prakash Rai

  20. Ab initio investigation of non-metal-doped ZnS monolayer

    Article • Applied Physics A, September 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  21. Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study

    Article • Carbon letters, August 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  22. Enhanced H2 Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field

    Article • ACS Omega, August 2021, American Chemical Society (ACS)

    Dr. Dibya Prakash Rai

  23. Author Correction: Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2

    Article • Scientific Reports, August 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  24. 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

    Article • Journal of Superconductivity and Novel Magnetism, June 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  25. Sn3C2 monolayer with transition metal adatom for gas sensing: a density functional theory studies

    Article • Nanotechnology, June 2021, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  26. Electronic, magnetic, optical and transport properties of wurtzite-GaN doped with rare earth (RE= Pm, Sm, and Eu): First principles approach

    Article • Surfaces and Interfaces, June 2021, Elsevier

    Dr. Dibya Prakash Rai

  27. Hexagonal boron nitride (h-BN) nanosheet as a potential hydrogen adsorption material: A density functional theory (DFT) study

    Article • Surfaces and Interfaces, June 2021, Elsevier

    Dr. Dibya Prakash Rai

  28. Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations

    Article • Materials Science in Semiconductor Processing, June 2021, Elsevier

    Dr. Dibya Prakash Rai

  29. Electronic, optical, and thermoelectric properties of Janus In-based monochalcogenides

    Article • Journal of Physics Condensed Matter, May 2021, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  30. Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

    Article • International Journal of Quantum Chemistry, April 2021, Wiley

    Bhanu Chettri, Dr. Dibya Prakash Rai

  31. Electronic and Mechanical Properties of (6,1) Carbon nano-tubes with different tube diameter: A Theoretical Studies

    Article • April 2021, Authorea, Inc.

    Dr. Dibya Prakash Rai

  32. DFT study of structural, electronic, optical, and electrical properties of CuO based on GGA+U and TB-mBJ approximations

    Article • April 2021, Authorea, Inc.

    Dr. Dibya Prakash Rai

  33. Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2

    Article • Scientific Reports, March 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  34. Comparative study of half-metallic ferromagnetic behaviour in ZnO monolayer doped with boron and carbon atoms

    Article • International Nano Letters, March 2021, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  35. Theoretical prediction of electronic, transport, optical, and thermoelectric properties of Janus monolayers In2X...

    Article • February 2021, American Physical Society (APS)

    Dr. Dibya Prakash Rai

  36. First principles study of electronic, optical and transport properties of bulk and monolayer SnO

    Article • Superlattices and Microstructures, February 2021, Elsevier

    Dr. Dibya Prakash Rai

  37. Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

    Article • Physica E Low-dimensional Systems and Nanostructures, February 2021, Elsevier

    Dr. Dibya Prakash Rai

  38. Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe2IrSi alloy

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  39. First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

    Article • Materials Chemistry and Physics, January 2021, Elsevier

    Dr. Dibya Prakash Rai

  40. Outstanding elastic, electronic, transport and optical properties of a novel layered material C4F2: first-principles study

    Article • RSC Advances, January 2021, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  41. Electronic, magnetic and optical properties of monolayer (ML) hexagonal ZnSe on vacancy defects at Zn sites from DFT-1/2 approach

    Article • Vacuum, December 2020, Elsevier

    Dr. Dibya Prakash Rai

  42. Buckling behavior of nonuniform carbon nanotubes using nonlocal elasticity theory and the differential transformation method

    Article • International Nano Letters, November 2020, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  43. First-principles calculations of rare earth (RE=Tm, Yb, Ce) doped ZnO: Structural, optoelectronic, magnetic, and electrical properties

    Article • Vacuum, November 2020, Elsevier

    Dr. Dibya Prakash Rai

  44. Promising optoelectronic response of 2D monolayer MoS2: A first principles study

    Article • Chemical Physics, October 2020, Elsevier

    Dr. Dibya Prakash Rai

  45. (Li,F) co-doped ZnO: Optoelectronic devices applications

    Article • Superlattices and Microstructures, September 2020, Elsevier

    Dr. Dibya Prakash Rai

  46. A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)

    Article • Carbon letters, August 2020, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  47. A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3

    Article • Materials Chemistry and Physics, August 2020, Elsevier

    Dr. Dibya Prakash Rai

  48. Ferromagnetic half-metallicity in half-Heusler AuMnSn:Te Alloy

    Article • Materials Research Express, July 2020, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  49. Perpendicular magnetocrystalline anisotropy energy (MAE) of 111-surface slab of Fe2CoAl

    Article • Materials Research Express, June 2020, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  50. Phase stability and optoelectronic characteristics of Ba1−xBexS: a DFT-based simulation

    Article • Journal of Molecular Modeling, May 2020, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  51. Electronic and thermoelectric properties of chalcopyrite compounds Cu2(XY)S4 (X = Zn, Cd and Y = Sn, Pb): first-principles study

    Article • Indian Journal of Physics, March 2020, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  52. Electronic structure and optical characteristics of AA stacked bilayer graphene: A first principles calculations

    Article • Optik, March 2020, Elsevier

    Dr. Dibya Prakash Rai

  53. Mechanical stability and thermoelectric properties of the PdZrTiAl quaternary Heusler: A DFT study

    Article • Solid State Communications, March 2020, Elsevier

    Dr. Dibya Prakash Rai

  54. Predictions on structural, electronic, optical and thermal properties of lithium niobate via first-principle computations

    Article • The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics, February 2020, Taylor & Francis

    Dr. Dibya Prakash Rai

  55. Electronic and optical properties of 2D monolayer (ML) MoS2 with vacancy defect at S sites

    Article • Nano-Structures & Nano-Objects, February 2020, Elsevier

    Dr. Dibya Prakash Rai

  56. Study of electronic and the thermoelectric properties of Gd filled skutterudites

    Article • Journal of Solid State Chemistry, February 2020, Elsevier

    Dr. Dibya Prakash Rai

  57. Strain induced modification of CdO monolayer electronic properties

    Article • January 2020, American Institute of Physics

    Lalhriat zuala, Dr. Dibya Prakash Rai

  58. Controlling the electronic and optical properties of HfS2 mono-layers via lanthanide substitutional doping: a DFT+U study

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  59. Electronic properties and low lattice thermal conductivity (κl) of mono-layer (ML) MoS2: FP-LAPW incorporated with spin–orbit coupling (SOC)

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  60. Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  61. Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  62. Spin–orbit coupling effect on electronic, optical, and thermoelectric properties of Janus Ga2SSe

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  63. Electronic Properties of Hydrogenated Hexagonal Boron Nitride (h-BN): DFT Study

    Article • Senhri Journal of Multidisciplinary Studies, December 2019, Pachhunga University College

    Dr. Dibya Prakash Rai

  64. First-principles computations of $$\hbox {Y}_{x}\hbox {Ga}_{1-{x}}$$As-ternary alloys: a study on structural, electronic, optical and elastic properties

    Article • Bulletin of Materials Science, December 2019, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  65. Effects of electron-correlation, spin-orbit coupling, and modified Becke-Johnson potential in double perovskites SrLaBB′O6(B = Ni, Fe; B′ = Os, Ru)

    Article • Computational Materials Science, December 2019, Elsevier

    Dr. Dibya Prakash Rai

  66. Structural, electronic and magnetic properties of new full Heusler alloys Rh2CrZ (Z = Al, Ga, In): First-principles calculations

    Article • Chinese Journal of Physics, June 2019, Elsevier

    Dr. Dibya Prakash Rai

  67. Electronic and optical properties of double perovskite oxide Pb2ScMO6 (M = Ta, Sb) using a first principles approach

    Article • Journal of Physics and Chemistry of Solids, June 2019, Elsevier

    Dr. Dibya Prakash Rai

  68. First principles prediction of the elastic, electronic and optical properties of Sn3X4 (X = P, As, Sb, Bi) compounds: Potential photovoltaic absorbers

    Article • Chinese Journal of Physics, June 2019, Elsevier

    Dr. Dibya Prakash Rai

  69. Pressure-induced structural phase transition and electronic structure ofIn1

    Article • TURKISH JOURNAL OF PHYSICS, April 2019, The Scientific and Technological Research Council of Turkey (TUBITAK-ULAKBIM) - DIGITAL COMMONS JOURNALS

    Dr. Dibya Prakash Rai

  70. Electronic, and thermoelectric properties of half-heusler compounds MCoSb (M = Ti, Zr, Hf): a first principles study

    Article • Materials Research Express, March 2019, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  71. Study of the Fe2CoAl heusler alloy films growth on the R-plane sapphire substrate by scanning probe microscopy

    Article • Ferroelectrics, March 2019, Taylor & Francis

    Dr. Dibya Prakash Rai

  72. CeOs4As12: a hybridized gap semiconductor

    Article • Indian Journal of Physics, March 2019, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  73. A theoretical analysis of elastic and optical properties of half Heusler MCoSb (M=Ti, Zr and Hf)

    Article • Heliyon, March 2019, Elsevier

    Dr. Dibya Prakash Rai

  74. Theoretical investigation of the structural, electronic and thermodynamic properties of cubic and orthorhombic XZrS3 (X = Ba,Sr,Ca) compounds

    Article • Journal of Computational Electronics, March 2019, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  75. Search for low-mass resonances decaying into bottom quark-antiquark pairs in proton-proton collisions at s=13

    Article • January 2019, American Physical Society (APS)

    Dr. Dibya Prakash Rai

  76. Strain dependence of electronic properties and effective masses of monolayer ZnO from density functional theory

    Article • January 2019, American Institute of Physics

    Dr. Dibya Prakash Rai

  77. First-principles calculations of optoelectronic properties of CaO: Eu+2 (SrO: Eu+2) for energy applications

    Article • International Journal of Modern Physics B, December 2018, World Scientific Pub Co Pte Lt

    Dr. Dibya Prakash Rai

  78. Electronic and Magnetic Properties of Fe Atomic Chain and Fe Atomic Plane: Anab initioStudy

    Article • International Journal of Nanoscience, October 2018, World Scientific Pub Co Pte Lt

    Dr. Dibya Prakash Rai

  79. Light absorption optimizing in (La0.25Bi0.75)2FeCrO6 active layers: GGA + U study

    Article • Indian Journal of Physics, September 2018, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  80. A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study

    Article • Journal of Alloys and Compounds, September 2018, Elsevier

    Dr. Dibya Prakash Rai

  81. Spin-induced transition metal (TM) doped SnO 2 a dilute magnetic semiconductor (DMS): A first principles study

    Article • Journal of Physics and Chemistry of Solids, September 2018, Elsevier

    Dr. Dibya Prakash Rai

  82. Structural, electronic, optical, thermodynamic and elastic properties of the zinc-blende Al x In 1-x N ternary alloys: A first principles calculations

    Article • Journal of Physics and Chemistry of Solids, August 2018, Elsevier

    Dr. Dibya Prakash Rai

  83. The effect of Sn substitution on the Al sites in full Heusler compound Fe2VAl

    Article • Indian Journal of Physics, July 2018, Springer Science + Business Media

    Dr. Bendouma Doumi, Dr. Dibya Prakash Rai

  84. Optical and electronic properties of pure and fully hydrogenated SiC and GeC nanosheets: first-principles study

    Article • Optical and Quantum Electronics, July 2018, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  85. Insight into the structural, electronic and elastic properties of AInQ2 (A: K, Rb and Q: S, Se, Te) layered structures from first-principles calculations

    Article • Chinese Journal of Physics, June 2018, Elsevier

    Dr. Dibya Prakash Rai

  86. Electronic, optical and thermoelectric investigations of Zintl phase AE3AlAs3 (AE = Sr, Ba): First-principles calculations

    Article • Chinese Journal of Physics, June 2018, Elsevier

    Dr. Dibya Prakash Rai

  87. Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO4 using the full-potential linearized augmented plane-wave plus local orbital approach

    Article • Journal of Physics and Chemistry of Solids, May 2018, Elsevier

    Dr. Dibya Prakash Rai

  88. Preparation and characterization of (CuInTe2)1-x(TaTe)x solid solutions (0<x<1)

    Article • Journal of Alloys and Compounds, May 2018, Elsevier

    Dr. Dibya Prakash Rai

  89. Electronic structure and x-ray spectroscopy of Cu2MnAl1–xGax

    Article • Journal of Applied Physics, April 2018, American Institute of Physics

    Ms Rebeckah Aubertin, Dr. Dibya Prakash Rai

  90. Effect of Si and Ge Surface Doping on the Be2C Monolayer: Case Study on Electrical and Optical Properties

    Article • Silicon, April 2018, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  91. Band gap modulation of mono and bi-layer hexagonal ZnS under transverse electric field and bi-axial strain: A first principles study

    Article • Physica B Condensed Matter, February 2018, Elsevier

    Dr. Dibya Prakash Rai

  92. A potential half-Heusler thermoelectric material ScAuSn: A first principle study

    Article • January 2018, American Institute of Physics

    Dr. Dibya Prakash Rai

  93. Electronic and optical properties of double perovskite Ba2VMoO6: FP-LAPW study

    Article • January 2018, American Institute of Physics

    Dr. Dibya Prakash Rai

  94. Electronic, elastic and X-ray spectroscopic properties of direct and inverse full Heusler compounds Co2FeAl and Fe2CoAl, promising materials for spintronic applications: a DFT+U approach

    Article • Journal of Materials Chemistry C, January 2018, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  95. Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1−x ternary alloys

    Article • Indian Journal of Physics, December 2017, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  96. Thermoelectric properties of tetragonal half-Heusler compounds, TiXSb (X = Ge, Si): A probe from Density Functional Theory (DFT)

    Article • Journal of Alloys and Compounds, December 2017, Elsevier

    Dr. Dibya Prakash Rai

  97. Theoretical analysis of the electronic, optical and thermal properties of lead strontium telluride alloys Pb1−xSrxTe (x = 0.0−1.0)

    Article • The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics, November 2017, Taylor & Francis

    Professor full Chahra Sifi Sifi, Dr. Dibya Prakash Rai

  98. The electronic and thermoelectric properties of a d2/d0type tetragonal half-Heusler compound, HfSiSb: a FP-LAPW method

    Article • Materials Research Express, October 2017, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  99. First-Principles Study of the Structural, Electronic, Magnetic and Thermal Properties of the Cr Doped Ge6Mn2Te8 and Ge6Fe2Te8 Systems

    Article • Acta Physica Polonica A, October 2017, Institute of Physics, Polish Academy of Sciences

    Dr. Dibya Prakash Rai

  100. Computational investigations on band structure and electronic features of chromium-based carbides and nitride Cr3PX (X = C and N) through the FP-APW+LO approach

    Article • Superlattices and Microstructures, September 2017, Elsevier

    Dr. Dibya Prakash Rai

  101. Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

    Article • Journal of Applied Physics, July 2017, American Institute of Physics

    Dr. Dibya Prakash Rai

  102. Effects of hydrogen and nitrogen impurities on electronic, structural and optical properties of 2D ZnS graphene based

    Article • Journal of Materials Science, May 2017, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  103. IRMA in directing therapy in CML

    Article • British Journal of Haematology, May 2017, Wiley

    Gyan Kayastha, Dr. Dibya Prakash Rai

  104. Investigation of the structural, electronic and optical properties of the cubic RbMF 3 perovskites (M = Be, Mg, Ca, Sr and Ba) using modified Becke-Johnson exchange potential

    Article • Materials Chemistry and Physics, May 2017, Elsevier

    Dr. Dibya Prakash Rai

  105. Electronic, optical, and thermoelectric properties of Fe2+xV1−xAl

    Article • AIP Advances, April 2017, American Institute of Physics

    Dr. Dibya Prakash Rai

  106. Treating Philadelphia chromosome/BCR-ABL1 positive patients with Glivec (Imatinib mesylate): 10 years’ experience at Patan Hospital, Nepal

    Article • British Journal of Haematology, March 2017, Wiley

    Gyan Kayastha, Dr. Dibya Prakash Rai

  107. Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K2O and Rb2O: Ab Initio Method

    Article • Journal of Superconductivity and Novel Magnetism, March 2017, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  108. Electronic, optical and thermoelectric properties of bulk and surface (001) CuInTe 2 : A first principles study

    Article • Journal of Alloys and Compounds, March 2017, Elsevier

    Dr. Dibya Prakash Rai

  109. Effect of Fe-Ru doping in the electronic and thermoelectric properties of new filled skutterudite Ba(Fe,Ru)4As12

    Article • Journal of Applied Physics, February 2017, American Institute of Physics

    Dr. Dibya Prakash Rai

  110. Electronic and optical properties of cubic SrHfO3 at different pressures: A first principles study

    Article • Materials Chemistry and Physics, January 2017, Elsevier

    Dr. Dibya Prakash Rai

  111. Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

    Article • Results in Physics, January 2017, Elsevier

    Dr. Dibya Prakash Rai

  112. Origin of the optical anisotropy and the electronic structure of Ru-based double perovskite oxides: DFT and XPS studies

    Article • RSC Advances, January 2017, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  113. Ferromagnetism in d0 Binary Compounds MC (M = Be, Mg, Ca, Sr, Ba and Ra): A Modified Becke Johnson Potential Study

    Article • Journal of Advanced Physics, December 2016, American Scientific Publishers

    Dr. Dibya Prakash Rai

  114. A first principles study of Nd doped cubic LaAlO3 perovskite: mBJ+U study

    Article • Journal of Magnetism and Magnetic Materials, November 2016, Elsevier

    Dr. Dibya Prakash Rai

  115. X-dependence of energy band structures and thermoelectricity of CeRu4X12 (X = P, As, Sb)

    Article • Journal of Materials Science, October 2016, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  116. A theoretical study of Photofield emission in Gallium Arsenide using Kronig-Penney potential model

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  117. Analysis of Interface Charge Densities for High-k Dielectric Materials based Metal Oxide Semiconductor Devices

    Article • International Journal of Nanoscience, October 2016, World Scientific Pub Co Pte Lt

    Dr. Dibya Prakash Rai

  118. Analysis of photoassisted field emission current in Iridium and Titanium by using Kronig-Penney potential model and transfer Hamiltonian method

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  119. Basic concepts of Density Functional Theory: Electronic structure calculation

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  120. Calculation of photofield emission current by using the projection operator method of group theory

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  121. Calculations of Photocurrent from BP and its band structures

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  122. Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  123. Electronic and optical properties of CuInTe2

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  124. Electronic structure and thermoelectric property of Co2YGe (Y=Mn, Fe) Heusler compounds: a first principle study

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  125. Investigation of doped Perovskite systems RAIO3 using density functional theory based electronic structure and thermoelectric studies

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  126. Investigation of half-metallicity of GeKMg and SnKMg by Using mBJ potential method

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  127. Study of 4f electron based compound Sm1-xGdxAlO3, a thermoelectric (TE) material: FP-LAPW method

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  128. Study of structural and electronic properties of fluoride perovskite KMgF3 using FP-LAPW method

    Article • Journal of Physics Conference Series, October 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  129. Energy Bands and Thermoelectricity of Filled Skutterudite $$\mathrm{EuRu}_{4}\mathrm{As}_{12}$$ EuRu 4 As 12

    Article • International Journal of Thermophysics, September 2016, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  130. Optoelectronic and thermoelectric properties of Zintl YLi 3 A 2 ( A = Sb, Bi) compounds through ...

    Article • Chinese Physics B, September 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  131. Band Structure Simulations of the Structural, Electronic, Magnetic, and Half-Metallic Features of the Ti 2 CoAl1−x Sn x (x = 0, 0.25, 0.50, 0.75, 1) Heusler Alloys

    Article • Journal of Superconductivity and Novel Magnetism, August 2016, Springer Science + Business Media

    Dr. Bendouma Doumi, Dr. Dibya Prakash Rai

  132. FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu4Sb12

    Article • Journal of Solid State Chemistry, August 2016, Elsevier

    Dr. Dibya Prakash Rai

  133. Electronic structure and thermoelectricity of filled skutterudite EuRu4As12: a DFT calculation

    Article • Indian Journal of Physics, July 2016, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  134. A tunneling current density model for ultra thin HfO2 high-k dielectric material based MOS devices

    Article • Superlattices and Microstructures, July 2016, Elsevier

    Dr. Dibya Prakash Rai

  135. Electronic structure and thermoelectricity of filled skutterudite CeRu4Sb12

    Article • Journal of Alloys and Compounds, July 2016, Elsevier

    Dr. Dibya Prakash Rai

  136. Structural, electronic and magnetic properties of Fe2-based full Heusler alloys: A first principle study

    Article • Journal of Magnetism and Magnetic Materials, June 2016, Elsevier

    Dr. Bendouma Doumi, Dr. Dibya Prakash Rai

  137. Band-gap engineering of La 1− x Nd x ...

    Article • Chinese Physics B, June 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  138. FP-LAPW study of energy bands and optical properties of the filled skutterudite $$\hbox {CeRu}_{4}\hbox {As}_{12}$$ CeRu 4 As 12 with spin–orbit coupling

    Article • Journal of Computational Electronics, May 2016, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  139. GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO3 compound with spin–orbit coupling

    Article • International Journal of Modern Physics B, May 2016, World Scientific Pub Co Pte Lt

    Dr. Dibya Prakash Rai

  140. Energy band structure, elastic and optical constants of the filled skutterudite CeRu4As12

    Article • Materials Science in Semiconductor Processing, May 2016, Elsevier

    Dr. Dibya Prakash Rai

  141. A theoretical study of photofield emission in gallium arsenide

    Article • March 2016, Institute of Electrical & Electronics Engineers (IEEE)

    Dr. Dibya Prakash Rai

  142. Study of electronic and optical properties of boron arsenide

    Article • March 2016, Institute of Electrical & Electronics Engineers (IEEE)

    Dr. Dibya Prakash Rai

  143. A systematic study of LaAlO3 with variation of Nd doping, case of band gap tuning: A first principles method

    Article • Modern Physics Letters B, February 2016, World Scientific Pub Co Pte Lt

    Dr. Dibya Prakash Rai

  144. First principles phase transition, elastic properties and electronic structure calculations for cadmium telluride under induced pressure: density functional theory, LDA, GGA and modified Becke–Johnson potential

    Article • Materials Research Express, January 2016, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  145. Electronic, optical and thermoelectric properties of PrMO3 (M = Al, Ga, In) from first-principles calculations

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  146. Correction: Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  147. Studying structural, electronic and optical properties of zinc-blende Ga1−xAlxP at normal and under pressure by means of first principle

    Article • Materials Research Express, October 2015, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  148. Image Force Effect on Tunneling Current for Ultra Thin High-K Dielectric Material Al<SUB>2</SUB>O<SUB>3</SUB> Based Metal Oxide Semiconductor Devices

    Article • Journal of Nanoelectronics and Optoelectronics, October 2015, American Scientific Publishers

    Dr. Dibya Prakash Rai

  149. Elastic Properties and Electronic Structures of Pressure Induced Zinc Sulphide (ZnS): A Density Functional Theory Study

    Article • Advanced Science Letters, September 2015, American Scientific Publishers

    Dr. Dibya Prakash Rai

  150. Ferromagnetic Mott-Insulating State in Double Perovskites Gd2 MgIrO6

    Article • Advanced Science Letters, September 2015, American Scientific Publishers

    Dr. Dibya Prakash Rai

  151. Anab initiostudy of filled skutterudites ROs4P12(R = Sm, Eu and Gd)

    Article • Phase Transitions, July 2015, Taylor & Francis

    Dr. Dibya Prakash Rai

  152. First principle study on pressure-induced electronic structure and elastic properties of indium phosphide (InP)

    Article • Indian Journal of Physics, May 2015, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  153. Study of electronic and magnetic properties in 4felectron based cubic EuAlO3: a first-principles calculation

    Article • Physica Scripta, May 2015, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  154. Effect of Image Force on Tunneling Current for Ultra Thin Oxide Layer Based Metal Oxide Semiconductor Devices

    Article • Nanoscience and Nanotechnology Letters, April 2015, American Scientific Publishers

    Dr. Dibya Prakash Rai

  155. The electronic, magnetic and optical properties of double perovskite A2FeReO6 (A = Sr, Ba) from first principles approach

    Article • Computational Materials Science, April 2015, Elsevier

    Dr. Dibya Prakash Rai

  156. Half metallic ferromagnetism in tri-layered perovskites Sr4T3O10(T = Co, Rh)

    Article • Journal of Applied Physics, February 2015, American Institute of Physics

    Dr. Dibya Prakash Rai

  157. Investigation of elastic and optical properties of EuFe4P12 by first principles calculation

    Article • Indian Journal of Physics, January 2015, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  158. Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr. Dibya Prakash Rai

  159. Study of the electronic and magnetic properties of EuAlO3 using FP-LAPW method

    Article • January 2015, American Institute of Physics

    Dr. Dibya Prakash Rai

  160. A first principles investigation of ferromagnetic EuFe4As12

    Article • January 2015, American Institute of Physics

    Dr. Dibya Prakash Rai

  161. Analysis of Interface Charge Using Capacitance-Voltage Method for Ultra Thin HfO2 Gate Dielectric Based MOS Devices

    Article • Procedia Computer Science, January 2015, Elsevier

    Dr. Dibya Prakash Rai

  162. Interface Charge Density Measurement for Ultra Thin ZrO2 Material Based MOS Devices Using Conductance Method

    Article • Procedia Computer Science, January 2015, Elsevier

    Dr. Dibya Prakash Rai

  163. Study of 5f electron based filled skutterudite compound EuFe4Sb12, a thermoelectric (TE) material: FP-LAPW method

    Article • Journal of Alloys and Compounds, January 2015, Elsevier

    Dr. Dibya Prakash Rai

  164. Study of aluminium pnictides by using full potential linearized augmented plane wave (FP-LAPW) method

    Article • January 2015, American Institute of Physics

    Dr. Dibya Prakash Rai

  165. A DFT study of BeX (X = S, Se, Te) semiconductor: Modified Becke Johnson (mBJ) potential

    Article • Semiconductors, November 2014, Pleiades Publishing Ltd

    Dr. Dibya Prakash Rai

  166. Study of electronic, magnetic, optical and elastic properties of Cu2MnAl a gapless full Heusler compound

    Article • Journal of Alloys and Compounds, November 2014, Elsevier

    Dr. Dibya Prakash Rai

  167. Lie Algebraic Study of Infra-Red Active Spectra of Single-Layer Graphene

    Article • Polycyclic Aromatic Compounds, May 2014, Taylor & Francis

    Dr. Dibya Prakash Rai

  168. Prediction of half-metallic ferromagnetism (HMF) in hypothetical Heusler compound Co2VSb using modified Becke Johnson (mBJ) potential

    Article • Journal of Alloys and Compounds, March 2014, Elsevier

    Dr. Dibya Prakash Rai

  169. A First Principles Calculation of Ferromagnetic EuFe4Sb12

    Article • Physics Procedia, January 2014, Elsevier

    Dr. Dibya Prakash Rai

  170. Study of Interface Charge Densities for ZrO2and HfO2Based Metal-Oxide-Semiconductor Devices

    Article • Advances in Materials Science and Engineering, January 2014, Hindawi Publishing Corporation

    Dr. Dibya Prakash Rai

  171. Ground state properties of filled skutterudite EuRu4P12: A first principles study

    Article • Journal of Alloys and Compounds, November 2013, Elsevier

    Dr. Dibya Prakash Rai

  172. Electronic, magnetic and structural properties of the filled skutterudite EuFe4P12: LSDA and LSDA+U calculation

    Article • Physica B Condensed Matter, October 2013, Elsevier

    Dr. Dibya Prakash Rai

  173. An abinitio study of the half-metallic properties of Co2TGe (T=Sc, Ti, V, Cr, Mn, Fe): LSDA+U method

    Article • Journal of the Korean Physical Society, June 2013, Korean Physical Society

    Dr. Dibya Prakash Rai

  174. A First Principle Study of Co2CrZ (Z=In, Sn, Sb) Based on FP-LAPW Method

    Article • Journal of Superconductivity and Novel Magnetism, May 2013, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  175. Low-temperature synthesis and particle size effect on photoluminescence of YVO4:Eu nanocrystals

    Article • Journal of Experimental Nanoscience, April 2013, Taylor & Francis

    Dr. Dibya Prakash Rai

  176. Electronic and magnetic properties of a full-Heusler alloy Co2CrGe: a first-principles study

    Article • Journal of Theoretical and Applied Physics, January 2013, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  177. A first principle study of electronic and magnetic properties of EuFe[sub 4]P[sub 12] using FP-LAPW method

    Article • January 2013, American Institute of Physics

    Dr. Dibya Prakash Rai

  178. Ground state study of half-metallic ferromagnetism in the half-Heusler compound Gekca using density functional theory

    Article • January 2013, American Institute of Physics

    Dr. Dibya Prakash Rai

  179. A Ground State Study of <I>X</I><SUB>2</SUB><I>YZ</I> (<I>X</I> = Co, <I>Y</I> = Mn, <I>Z</I> = Ge, Sb) by Using LSDA + U Method

    Article • Journal of Advanced Physics, December 2012, American Scientific Publishers

    Dr. Dibya Prakash Rai

  180. Prediction of semiconducting behavior in minority spin of Co2CrZ (Z = Ga, Ge, As): LSDA

    Article • Journal of Semiconductors, December 2012, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  181. An investigation of semiconducting behavior in the minority spin of Co2CrZ (Z=Ga, Ge, As): LSDA and LSDA+U method

    Article • Journal of Alloys and Compounds, November 2012, Elsevier

    Dr. Dibya Prakash Rai

  182. Ground state calculation of the electronic structure and magnetic properties of Co2VAl: a local spin density approximation with exchange correlation potential study

    Article • Physica Scripta, September 2012, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  183. A comparative study of a Heusler alloy Co2FeGe using LSDA and LSDA+U

    Article • Physica B Condensed Matter, September 2012, Elsevier

    Dr. Dibya Prakash Rai

  184. Structural, electronic, magnetic and optical properties of neodymium chalcogenides using LSDA+Umethod

    Article • Journal of Semiconductors, August 2012, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  185. Ground state study of Electronic and Magnetic Properties of Co2MnZ (Z = Ge, Sn) type Heusler Compounds : A first Principle Study

    Article • Journal of Physics Conference Series, July 2012, Institute of Physics Publishing

    Dr. Dibya Prakash Rai

  186. Electronic structure and magnetic properties of X2YZ (X = Co, Y = Mn, Z = Ge, Sn) type Heusler compounds: a first principle study

    Article • Phase Transitions, July 2012, Taylor & Francis

    Dr. Dibya Prakash Rai

  187. Magnetic and electronic properties of half-metallic NiTbSb: a first principles study

    Article • Indian Journal of Physics, April 2012, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  188. ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF Co2YZ(Y = Cr, Z = Al, Ga) TYPE HEUSLER COMPOUNDS: A FIRST PRINCIPLE STUDY

    Article • International Journal of Modern Physics B, March 2012, World Scientific Pub Co Pte Lt

    Dr. Dibya Prakash Rai

  189. Electronic and magnetic properties of SmCrSb3 and GdCrSb3: A first principles study

    Article • Journal of Magnetism and Magnetic Materials, November 2011, Elsevier

    Dr. Dibya Prakash Rai

  190. Electronic structure and elastic properties of scandium carbide and yttrium carbide: A first principles study

    Article • Physica B Condensed Matter, November 2011, Elsevier

    Dr. Dibya Prakash Rai

  191. First principles study of the electronic and magnetic properties of semi-Heusler alloys NiXSb (X=Ti, V, Cr and Mn)

    Article • Journal of Alloys and Compounds, October 2011, Elsevier

    Dr. Dibya Prakash Rai

  192. Study of energy bands and magnetic properties of Co2CrSi Heusler alloy

    Article • Bulletin of Materials Science, October 2011, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  193. First principles study of the electronic and optical properties of SbTaO4

    Article • Physica B Condensed Matter, September 2011, Elsevier

    Dr. Dibya Prakash Rai

  194. Ground state electronic and magnetic properties of RCrSb3 (R=La, Ce, Nd, Gd and Dy): A first principles study

    Article • Solid State Communications, September 2011, Elsevier

    Dr. Dibya Prakash Rai

  195. Electronic and magnetic properties of NdCrSb3: A first principles study

    Article • Physica B Condensed Matter, May 2011, Elsevier

    Dr. Dibya Prakash Rai

  196. Study of DOS and energy band structures in beryllium chalcogenides

    Article • Indian Journal of Physics, May 2011, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  197. First Principles Calculation of The Electronic and Magnetic Properties of NdCrSb3

    Article • January 2011, American Institute of Physics

    Dr. Dibya Prakash Rai

  198. Study of Co2MnAl Heusler alloy as half metallic ferromagnet

    Article • Indian Journal of Physics, June 2010, Springer Science + Business Media

    Dr. Dibya Prakash Rai

  199. Thorium reactions in borosilicate-glass/water systems

    Article • Radiochimica Acta, August 2005, De Gruyter

    Dr. Dibya Prakash Rai

  200. Article • Journal of Solution Chemistry, January 1998, Springer Science + Business Media

    Dr. Dibya Prakash Rai