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Study of the ground-state magnetic ordering, magnetic and optoelectronic properties of (Lenaite) AgFeS2 in its chalcopyrite structure

Journal of magnetism and magnetic materials, 2020-01, Vol.493, p.165730, Article 165730

2020

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Elastic isotropy, magnetic and electronic properties, bonding and non-covalent interactions analyses of HoFe4P12 filled-skutterudite: DFT + U + SOC, QTAIM and NCI investigations

Journal of magnetism and magnetic materials, 2021-01, Vol.518, p.167435, Article 167435

2021

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Theoretical insight into the stability, magneto-electronic and thermoelectric properties of V2MnAs Heusler alloy

Indian journal of physics, 2024-05, Vol.98 (5), p.1601-1610

2024

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Chemical bonding, magnetic and electronic properties, mechanical and dynamical stabilities of DyOs4P12 filled-skutterudite: DFT and QTAIM insight

Materials chemistry and physics, 2022-02, Vol.278, p.125684, Article 125684

2022

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Structural, elastic, electronic and thermodynamic properties of KTaO3 and NaTaO3: Ab initio investigations

Computational materials science, 2013-07, Vol.75, p.1-8

2013

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Insight into the role of weak interactions on optoelectronic properties of LiGaTe2-chalcopyrite under pressure effect: DFT-D3, NCI and QTAIM investigations

Physica. B, Condensed matter, 2020-12, Vol.599, p.412463, Article 412463

2020

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Half-metallic properties and the robustness of Co 2 MnGe Heusler alloy under pressure: Ab-initio calculation

Intermetallics, 2016-01, Vol.68, p.42-50

2016

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Energetic, mechanical and dynamical stability, electronic and bonding properties of new antiperovskite nitrides Y3AlN and Y3GaN: DFT and QTAIM investigation

Physica. B, Condensed matter, 2023-10, Vol.667, p.415212, Article 415212

2023

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Study of structural, elastic, electronic and thermodynamic properties of NaAlO3-perovskite

Physica. B, Condensed matter, 2012-06, Vol.407 (12), p.2154-2159

2012

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Insight into elastic anisotropy, mechanical and dynamical stability, electronic properties, bonding and weak interactions analysis of LuAuSn Half-Heusler

Solid state sciences, 2021-08, Vol.118, p.106677, Article 106677

2021

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THE EFFECT OF DOPANT DOSE LOSS DURING ANNEALING ON HEAVILY DOPED SURFACE LAYERS OBTAINED BY RECOIL IMPLANTATION OF ANTIMONY IN SILICON

Surface review and letters, 2013-08, Vol.20 (3n04), p.1350038

2013

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Dynamical and mechanical stability, electronic properties, bonding and weak interactions analysis of new compounds MgS2 and MgSe2 in Pa 3 ‾ space group structure: Ab initio study

Materials science in semiconductor processing, 2022-08, Vol.146, p.106659, Article 106659

2022

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Dynamical and mechanical stability, electronic properties, bonding and weak interactions analysis of new compounds MgS2 and MgSe2 in Pa3‾ space group structure: Ab initio study

Materials science in semiconductor processing, 2022-08, Vol.146, Article 106659

2022

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Mechanical and dynamical stability, electronic and bonding properties of a new narrow-gap semiconductor YPdAs Half-Heusler: DFT and QTAIM study

Materials science in semiconductor processing, 2024-04, Vol.173, p.108160, Article 108160

2024

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Study of phase transitions and lattice dynamics, elastic and electronic properties, bonding and weak interactions analysis of YCuS2 in P212121, I4‾2d and P4‾21m space group structures

The Journal of physics and chemistry of solids, 2022-08, Vol.167, Article 110756

2022

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Study of phase transitions and lattice dynamics, elastic and electronic properties, bonding and weak interactions analysis of YCuS2 in P212121, I 4 ‾ 2 d and P 4 ‾ 2 1 m space group structures

The Journal of physics and chemistry of solids, 2022-08, Vol.167, p.110756, Article 110756

2022

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First-principles prediction of structural, elastic, electronic and thermodynamic properties of the cubic SrUO3-Perovskite

Journal of alloys and compounds, 2015-06, Vol.635, p.163-172

2015

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First-principles study of mechanical, exchange interactions and the robustness in Co2MnSi full Heusler compounds

Journal of magnetism and magnetic materials, 2017-01, Vol.422, p.13-19

2017

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Computational insights into the structural, mechanical, optical, electronic and magnetic properties of EuTiO3 semiconductor in cubic-perovskite using FP-LAPW method

Materials science in semiconductor processing, 2022-05, Vol.142, p.106455, Article 106455

2022

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Half-metallic properties and the robustness of Co2MnGe Heusler alloy under pressure: Ab-initio calculation

Intermetallics, 2016-01, Vol.68, p.42-50

2016

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Pressure effect on mechanical stability and ground state optoelectronic properties of Li 2 S 2 produced by Lithium−Sulfur batteries discharge: GGA-PBE, GLLB-SC and mBJ investigation

Philosophical magazine (Abingdon, England), 2019-11, Vol.99 (22), p.2789-2817

2019

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Magnetic ground state and pressure effect study on elasticity, electronic and magnetic properties of KUO3: DFT+U, GLLB-SC, mBJ and QTAIM investigations

Solid state sciences, 2019-04, Vol.90, p.56-67

2019

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First-principles calculations to examine structural, magnetic, mechanical, electronic and optical properties of wide bandgap semiconductor Gadolinium Aluminum Oxide perovskite GdAlO3

Computational Condensed Matter, 2024-03, Vol.38, p.e00889, Article e00889

2024

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First principal studya of structural, electronic and thermodynamic properties of KTaO3-perovskite

EPJ Web of conferences, 2013, Vol.44, p.3004-03004

2013

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Elastic anisotropy, electronic and magnetic behaviours of ferromagnetic Europium Niobate EuNbO3 in orthorhombic structure: DFT + U, MFA and QTAIM studies

Philosophical magazine (Abingdon, England), 2020-11, Vol.100 (22), p.2889-2911

2020

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Study of the ground-state magnetic ordering, magnetic and optoelectronic properties of (Lenaite) AgFeS2 in its chalcopyrite structure

Elastic isotropy, magnetic and electronic properties, bonding and non-covalent interactions analyses of HoFe4P12 filled-skutterudite: DFT + U + SOC, QTAIM and NCI investigations

Theoretical insight into the stability, magneto-electronic and thermoelectric properties of V2MnAs Heusler alloy

Chemical bonding, magnetic and electronic properties, mechanical and dynamical stabilities of DyOs4P12 filled-skutterudite: DFT and QTAIM insight

Structural, elastic, electronic and thermodynamic properties of KTaO3 and NaTaO3: Ab initio investigations

Insight into the role of weak interactions on optoelectronic properties of LiGaTe2-chalcopyrite under pressure effect: DFT-D3, NCI and QTAIM investigations

Half-metallic properties and the robustness of Co 2 MnGe Heusler alloy under pressure: Ab-initio calculation

Energetic, mechanical and dynamical stability, electronic and bonding properties of new antiperovskite nitrides Y3AlN and Y3GaN: DFT and QTAIM investigation

Study of structural, elastic, electronic and thermodynamic properties of NaAlO3-perovskite

Insight into elastic anisotropy, mechanical and dynamical stability, electronic properties, bonding and weak interactions analysis of LuAuSn Half-Heusler

THE EFFECT OF DOPANT DOSE LOSS DURING ANNEALING ON HEAVILY DOPED SURFACE LAYERS OBTAINED BY RECOIL IMPLANTATION OF ANTIMONY IN SILICON

Dynamical and mechanical stability, electronic properties, bonding and weak interactions analysis of new compounds MgS2 and MgSe2 in Pa 3 ‾ space group structure: Ab initio study

Dynamical and mechanical stability, electronic properties, bonding and weak interactions analysis of new compounds MgS2 and MgSe2 in Pa3‾ space group structure: Ab initio study

Mechanical and dynamical stability, electronic and bonding properties of a new narrow-gap semiconductor YPdAs Half-Heusler: DFT and QTAIM study

Study of phase transitions and lattice dynamics, elastic and electronic properties, bonding and weak interactions analysis of YCuS2 in P212121, I4‾2d and P4‾21m space group structures

Study of phase transitions and lattice dynamics, elastic and electronic properties, bonding and weak interactions analysis of YCuS2 in P212121, I 4 ‾ 2 d and P 4 ‾ 2 1 m space group structures

First-principles prediction of structural, elastic, electronic and thermodynamic properties of the cubic SrUO3-Perovskite

First-principles study of mechanical, exchange interactions and the robustness in Co2MnSi full Heusler compounds

Computational insights into the structural, mechanical, optical, electronic and magnetic properties of EuTiO3 semiconductor in cubic-perovskite using FP-LAPW method

Half-metallic properties and the robustness of Co2MnGe Heusler alloy under pressure: Ab-initio calculation

Pressure effect on mechanical stability and ground state optoelectronic properties of Li 2 S 2 produced by Lithium−Sulfur batteries discharge: GGA-PBE, GLLB-SC and mBJ investigation

Magnetic ground state and pressure effect study on elasticity, electronic and magnetic properties of KUO3: DFT+U, GLLB-SC, mBJ and QTAIM investigations

First-principles calculations to examine structural, magnetic, mechanical, electronic and optical properties of wide bandgap semiconductor Gadolinium Aluminum Oxide perovskite GdAlO3

First principal studya of structural, electronic and thermodynamic properties of KTaO3-perovskite

Elastic anisotropy, electronic and magnetic behaviours of ferromagnetic Europium Niobate EuNbO3 in orthorhombic structure: DFT + U, MFA and QTAIM studies

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