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Electronic and thermoelectric properties of RbYSn half-Heusler compound with 8 valence electrons: Spin-orbit coupling effect

Chemical physics, 2020-01, Vol.528, p.110510, Article 110510

2020

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Examining the half-metallicity and thermoelectric properties of new equiatomic quaternary Heusler compound CoVRhGe under pressure

Physica. B, Condensed matter, 2020-04, Vol.583, p.412058, Article 412058

2020

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Tuning the electronic structure of 2D materials by strain and external electric field: Case of GeI2 monolayer

Chemical physics, 2019-11, Vol.527, p.110499, Article 110499

2019

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Strain-tunable electronic and optical properties of monolayer GeSe: Promising for photocatalytic water splitting applications

Chemical physics, 2020-01, Vol.529, p.110543, Article 110543

2020

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Electronic structure and thermoelectric properties of Ta-based half-Heusler compounds with 18 valence electrons

Computational materials science, 2019-03, Vol.159, p.470-477

Hoat, D.M.

2019

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Investigation on new equiatomic quaternary Heusler compound CoCrIrSi via FP-LAPW calculations

Chemical physics, 2019-07, Vol.523, p.130-137

Hoat, D.M.

2019

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d 0 magnetism engineering in the low-buckled hexagonal SiS monolayer: A first-principles study

Physica. B, Condensed matter, 2024-10, Vol.691, p.416334, Article 416334

2024

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Structural, optoelectronic and thermoelectric properties of antiperovskite compounds Ae3PbS (Ae = Ca, Sr and Ba): A first principles study

Physics letters. A, 2019-05, Vol.383 (14), p.1648-1654

Hoat, D.M.

2019

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Prediction of 2D Li2X (X=Se, Te) monolayer semiconductors by first principles calculations

Physics letters. A, 2019-12, Vol.383 (35), p.125992, Article 125992

2019

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Theoretical investigations on physical properties of SrFCuCh (Ch=S and Se)

Journal of solid state chemistry, 2019-03, Vol.271, p.191-198

Hoat, D.M.

2019

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d0 magnetism engineering in the low-buckled hexagonal SiS monolayer: A first-principles study

Physica. B, Condensed matter, 2024-10, Vol.691, Article 416334

2024

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Prediction of a new 2D B2CO monolayer from density functional theory

Computational materials science, 2021-01, Vol.186, p.109975, Article 109975

2021

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First principles investigation on elastic, optoelectronic and thermoelectric properties of KYX (X = Ge, Sn and Pb) half-heusler compounds

Journal of molecular graphics & modelling, 2019-11, Vol.92, p.249-255

2019

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Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (21), p.12226-12232

2021

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Electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds: Effect of transition metal Me = Sc, Ti and Zr

Computational Condensed Matter, 2019-12, Vol.21, p.e00406, Article e00406

Hoat, D.M.

2019

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Engineering the half-metallic and magnetic semiconductor natures in gallium phosphide monolayer towards spintronic applications

Chemical physics, 2024-06, Vol.582, p.112297, Article 112297

2024

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Exploration of new direct gap semiconductor Na2X (X = S and Se) monolayers

Applied surface science, 2022-12, Vol.606, p.154809, Article 154809

2022

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First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (27), p.15354-15364

2020

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Inducing feature-rich electronic and magnetic properties in PtSe2 monolayer via doping with TMX clusters (TM = Mn and Fe; X = N and P; n = 3 and 6): A first-principles study

Inorganic chemistry communications, 2024-10, Vol.168, p.112961, Article 112961

2024

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Theoretical study of electronic structure, thermoelectric and thermodynamic properties of 2H-AgAlO2

Physica. B, Condensed matter, 2019-04, Vol.558, p.109-115

Hoat, D.M.

2019

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Electronic and magnetic properties of single-layer boron phosphide associated with materials processing defects

Computational materials science, 2019-12, Vol.170, p.109201, Article 109201

2019

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Searching for new two-dimensional spintronic materials: Doping-induced magnetism in graphene-like SrS monolayer

Physica. E, Low-dimensional systems & nanostructures, 2024-08, Vol.162, p.116003, Article 116003

2024

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First principles characterization of C-doped magnetically-enhanced D022-Mn 3 Ga surfaces

Computational materials science, 2023-03, Vol.220, p.112027, Article 112027

2023

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Inducing feature-rich electronic and magnetic properties in PtSe2 monolayer via doping with TMXn clusters (TM = Mn and Fe; X = N and P; n = 3 and 6): A first-principles study

Inorganic chemistry communications, 2024-10, Vol.168, Article 112961

2024

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Theoretical prediction of 2D XI2 (X=Si, Ge, Sn, Pb) monolayers by density functional theory

Journal of molecular graphics & modelling, 2020-03, Vol.95, p.107501-107501, Article 107501

2020

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Electronic and thermoelectric properties of RbYSn half-Heusler compound with 8 valence electrons: Spin-orbit coupling effect

Examining the half-metallicity and thermoelectric properties of new equiatomic quaternary Heusler compound CoVRhGe under pressure

Tuning the electronic structure of 2D materials by strain and external electric field: Case of GeI2 monolayer

Strain-tunable electronic and optical properties of monolayer GeSe: Promising for photocatalytic water splitting applications

Electronic structure and thermoelectric properties of Ta-based half-Heusler compounds with 18 valence electrons

Investigation on new equiatomic quaternary Heusler compound CoCrIrSi via FP-LAPW calculations

d 0 magnetism engineering in the low-buckled hexagonal SiS monolayer: A first-principles study

Structural, optoelectronic and thermoelectric properties of antiperovskite compounds Ae3PbS (Ae = Ca, Sr and Ba): A first principles study

Prediction of 2D Li2X (X=Se, Te) monolayer semiconductors by first principles calculations

Theoretical investigations on physical properties of SrFCuCh (Ch=S and Se)

d0 magnetism engineering in the low-buckled hexagonal SiS monolayer: A first-principles study

Prediction of a new 2D B2CO monolayer from density functional theory

First principles investigation on elastic, optoelectronic and thermoelectric properties of KYX (X = Ge, Sn and Pb) half-heusler compounds

Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting

Electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds: Effect of transition metal Me = Sc, Ti and Zr

Engineering the half-metallic and magnetic semiconductor natures in gallium phosphide monolayer towards spintronic applications

Exploration of new direct gap semiconductor Na2X (X = S and Se) monolayers

First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

Inducing feature-rich electronic and magnetic properties in PtSe2 monolayer via doping with TMX clusters (TM = Mn and Fe; X = N and P; n = 3 and 6): A first-principles study

Theoretical study of electronic structure, thermoelectric and thermodynamic properties of 2H-AgAlO2

Electronic and magnetic properties of single-layer boron phosphide associated with materials processing defects

Searching for new two-dimensional spintronic materials: Doping-induced magnetism in graphene-like SrS monolayer

First principles characterization of C-doped magnetically-enhanced D022-Mn 3 Ga surfaces

Inducing feature-rich electronic and magnetic properties in PtSe2 monolayer via doping with TMXn clusters (TM = Mn and Fe; X = N and P; n = 3 and 6): A first-principles study

Theoretical prediction of 2D XI2 (X=Si, Ge, Sn, Pb) monolayers by density functional theory

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