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Structural and electronic properties of CO and NO gas molecules on Pd-doped vacancy graphene: A first principles study

Applied surface science, 2019-11, Vol.494, p.817-828

2019

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Hubbard U calculations on optical properties of 3d transition metal oxide TiO2

Results in physics, 2016, Vol.6, p.891-896

2016

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Effect of lithium intercalation on the structural and electronic properties of layered LiFeSO4OH and layered FeSO4OH using first-principle calculations

Computational materials science, 2016-06, Vol.119, p.144-151

2016

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Characteristics of Electron Transport Study of Composited Graphene-Zinc Oxide Thin Film Photoanode for Dye-Sensitized Solar Cells

Solid state phenomena, 2020-07, Vol.307, p.185-191

2020

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Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation

Chemical physics, 2025-01, Vol.588, p.112459, Article 112459

2025

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Exploring the physical behavior of surface-functionalized two-dimensional Tungsten carbide/nitride MXenes

Ceramics international, 2024-03, Vol.50 (5), p.8231-8237

2024

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The influence of Cl doping on the structural, electronic properties and Li-ion migration of LiFePO4: A DFT study

Computational and theoretical chemistry, 2023-03, Vol.1221, p.114029, Article 114029

2023

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DFT + U method in determining Cu O bond length on CuO chain and CuO2 plane for pure, Ag, and Sb-doped YBa2-xRxCu3O7-δ

Materials today : proceedings, 2023-05

2023

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First principles study of the effect of spin-orbit coupling on thermoelectric properties of Bismuth telluride

Computational and theoretical chemistry, 2020-07, Vol.1182, p.112851, Article 112851

2020

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First-principles investigations of thermoelectric properties of novel polytypes of Indium phosphide

Optik (Stuttgart), 2021-12, Vol.248, p.168099, Article 168099

2021

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Influence of Hubbard U correction on the structural, electronic and optical properties of Kesterite Cu2XSnS4 (X= Zn, Fe)

Physica. B, Condensed matter, 2024-01, Vol.673, p.415450, Article 415450

2024

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Electronic behavior of Ag-doped YBa2Cu3O7-δ using Hubbard-U correction method

Materials today communications, 2023-08, Vol.36, p.106600, Article 106600

2023

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Liquid-Phase Exfoliated Graphene-MoS2 Based Saturable Absorber for Q-switched Erbium Doped Fiber Laser

Journal of physics. Conference series, 2021-10, Vol.2075 (1), p.12006

2021

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Low-energy phases, electronic and optical properties of Bi1−La FeO3 solid solution: Ab-initio LDA+U studies

Ceramics international, 2015-11, Vol.41 (9), p.10940-10948

2015

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Low-energy phases, electronic and optical properties of Bi1−xLaxFeO3 solid solution: Ab-initio LDA+U studies

Ceramics international, 2015-11, Vol.41 (9), p.10940-10948

2015

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Effect of Sb-doped YBa2-xSbxCu3O7-δ superconductor on electronic behaviour using density functional theory

Cryogenics (Guildford), 2020-10, Vol.111, p.103175, Article 103175

2020

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Electronic and optical properties of Au and Ag doped LiNbO3 from first principles study

Materials today : proceedings, 2023-02

2023

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A DFT+U study of structural, electronic and optical properties of Ag- and Cu-doped ZnO

Microelectronics international, 2023-01, Vol.40 (1), p.53-62

2023

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First principle study on structural, elastic and electronic properties of cubic BiFeO3

Ceramics international, 2013-05, Vol.39, p.S283-S286

2013

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First-principles calculations of electronic and optical properties of orthorhombic Bi2Se3 nano thin film

Computational Condensed Matter, 2022-03, Vol.30, p.e00618, Article e00618

2022

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Structural and electronic properties of TiO2 polymorphs with effective on-site coulomb repulsion term: DFT+U approaches

Materials today : proceedings, 2019, Vol.17, p.472-483

2019

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First principles study of structural, electronic and optical properties of orthorhombic phase Ni-doped Bi2Se3 using density functional theory

Computational Condensed Matter, 2020-12, Vol.25, p.e00510, Article e00510

2020

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Photocatalytic Application of Two-dimensional Materials-based Heterostructure Based on Molybdenum and Tungsten Disulfides and Gallium Nitride: A Density-Functional Theory Study

Materials today communications, 2020-12, Vol.25, p.101646, Article 101646

2020

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Effects of Hubbard U correction on the structural and electronic properties of rutile, anatase and brookite TiO2

Materials today : proceedings, 2022, Vol.66, p.4061-4067

2022

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Influence of Nd concentrations on the structural, electronic and optical properties of anatase TiO2: A first-principles approach

Computational Condensed Matter, 2022-06, Vol.31, p.e00672, Article e00672

2022

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Structural and electronic properties of CO and NO gas molecules on Pd-doped vacancy graphene: A first principles study

Hubbard U calculations on optical properties of 3d transition metal oxide TiO2

Effect of lithium intercalation on the structural and electronic properties of layered LiFeSO4OH and layered FeSO4OH using first-principle calculations

Characteristics of Electron Transport Study of Composited Graphene-Zinc Oxide Thin Film Photoanode for Dye-Sensitized Solar Cells

Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation

Exploring the physical behavior of surface-functionalized two-dimensional Tungsten carbide/nitride MXenes

The influence of Cl doping on the structural, electronic properties and Li-ion migration of LiFePO4: A DFT study

DFT + U method in determining Cu O bond length on CuO chain and CuO2 plane for pure, Ag, and Sb-doped YBa2-xRxCu3O7-δ

First principles study of the effect of spin-orbit coupling on thermoelectric properties of Bismuth telluride

First-principles investigations of thermoelectric properties of novel polytypes of Indium phosphide

Influence of Hubbard U correction on the structural, electronic and optical properties of Kesterite Cu2XSnS4 (X= Zn, Fe)

Electronic behavior of Ag-doped YBa2Cu3O7-δ using Hubbard-U correction method

Liquid-Phase Exfoliated Graphene-MoS2 Based Saturable Absorber for Q-switched Erbium Doped Fiber Laser

Low-energy phases, electronic and optical properties of Bi1−La FeO3 solid solution: Ab-initio LDA+U studies

Low-energy phases, electronic and optical properties of Bi1−xLaxFeO3 solid solution: Ab-initio LDA+U studies

Effect of Sb-doped YBa2-xSbxCu3O7-δ superconductor on electronic behaviour using density functional theory

Electronic and optical properties of Au and Ag doped LiNbO3 from first principles study

A DFT+U study of structural, electronic and optical properties of Ag- and Cu-doped ZnO

First principle study on structural, elastic and electronic properties of cubic BiFeO3

First-principles calculations of electronic and optical properties of orthorhombic Bi2Se3 nano thin film

Structural and electronic properties of TiO2 polymorphs with effective on-site coulomb repulsion term: DFT+U approaches

First principles study of structural, electronic and optical properties of orthorhombic phase Ni-doped Bi2Se3 using density functional theory

Photocatalytic Application of Two-dimensional Materials-based Heterostructure Based on Molybdenum and Tungsten Disulfides and Gallium Nitride: A Density-Functional Theory Study

Effects of Hubbard U correction on the structural and electronic properties of rutile, anatase and brookite TiO2

Influence of Nd concentrations on the structural, electronic and optical properties of anatase TiO2: A first-principles approach

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