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GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Molecules (Basel, Switzerland), 2022-10, Vol.27 (20), p.7070

2022

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A first principles study of Palladium-based full Heusler ferromagnetic Pd2MnSb compound

Optical and quantum electronics, 2024-02, Vol.56 (2), Article 248

2024

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First-principles calculations to investigate variation of cationic-ligand LmAl2Ge2 (Lm = Ca, Y, La and Ce)

Indian journal of physics, 2022, Vol.96 (11), p.3151-3159

2022

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Mechanical and thermodynamic stability, structural, electronics and magnetic properties of new ternary thorium-phosphide silicides ThSixP1-x: First-principles investigation and prospects for clean nuclear energy applications

Nuclear engineering and technology, 2021-02, Vol.53 (2), p.592-602

2021

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Structure stability, half metallic ferromagnetism, magneto-electronic and thermoelectric properties of new zintl XCr2Bi2 (X=Ca, Sr) compounds for spintronic and renewable energy applications

Physica. B, Condensed matter, 2021-04, Vol.607, p.412866, Article 412866

2021

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DFT analysis of elastic and optoelectronic properties of Cs2NaXCl6 (X=In, La, Sc, Y) double perovskite compounds

Materials chemistry and physics, 2024-09, Vol.324, p.129683, Article 129683

2024

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Effect of heteroatoms on structural, electronic and spectroscopic properties of polyfuran, polythiophene and polypyrrole: A hybrid DFT approach

Journal of molecular structure, 2023-02, Vol.1274, p.134484, Article 134484

2023

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Investigation of electronic structure, magnetic stability, spin coupling, and thermodynamic properties of novel antiferromagnets XMn2Y2 (X = Ca, Sr; Y = P, As)

Journal of molecular structure, 2022-11, Vol.1268, p.133698, Article 133698

2022

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Cationic variation for LnAl2Si2 (Ln = Y, Sm, Tb, Dy, Yb) compounds by density functional theory

Journal of molecular structure, 2022-03, Vol.1252, p.132136, Article 132136

2022

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First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn2P2 in the Anti and ferromagnetic phase

Journal of solid state chemistry, 2021-10, Vol.302, p.122388, Article 122388

2021

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Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K= Ca, Sr; L = P, As): As substitute source for renewing energy

Physica. B, Condensed matter, 2023-01, Vol.649, p.414470, Article 414470

2023

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GGA and GGA + U Study of ThMn[sub.2]Si[sub.2] and ThMn[sub.2]Ge[sub.2] Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Molecules (Basel, Switzerland), 2022-10, Vol.27 (20)

2022

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Electronic structure, magnetic, and thermoelectric properties of BaMn2As2 compound: a first-principles study

Physica scripta, 2022-06, Vol.97 (6)

2022

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Electronic band profiles and magneto-electronic properties of ternary XCu 2 P 2 (X = Ca, Sr) compounds: insight from ab initio calculations

Zeitschrift für Naturforschung. A, A journal of physical sciences, 2020-06, Vol.75 (6), p.543-549

2020

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Effect of Eu2+ and Tb2+ doping on structural, photoluminescence, thermodynamic and thermoelectric properties of celestine (SrSO4) phosphors

Materials chemistry and physics, 2023-04, Vol.299, p.127422, Article 127422

2023

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Systematic studies of the structural, optoelectronic and thermoelectric characteristics of Hafnium based zintl HfCu2X2 (X= N, P, As, Sb and Bi) compounds

Physica. B, Condensed matter, 2023-10, Vol.666, p.415131, Article 415131

2023

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First-principles calculations of electronic and magnetic properties of XMn 2 Y 2 ( X = Ca, Sr; Y = Sb, Bi) compounds

International journal of modern physics. B, Condensed matter physics, statistical physics, applied physics, 2019-07, Vol.33 (18), p.1950199

2019

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Electronic band profiles, magnetic stability, antiferromagnetic spins ordering and thermodynamics properties of novel antiferromagnet CaCr2Sb2

European physical journal plus, 2021-04, Vol.136 (4), p.371, Article 371

2021

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Electronic structure, magnetic, and thermoelectric properties of BaMn 2 As 2 compound: a first-principles study

Physica scripta, 2022-06, Vol.97 (6), p.65810

2022

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Thermoelectric, structural, electronic, magnetic, and thermodynamic properties of CaZn2Ge2 compound

European physical journal plus, 2022-03, Vol.137 (3), p.351, Article 351

2022

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Effects of anion-ligands replacement on the Structural, Electronic and Magnetic properties of ThCo2X2 (X = Si, Ge)

Chinese journal of physics (Taipei), 2022-06, Vol.77, p.956-964

2022

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Variation of cation-ligands XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing density functional theory

Chinese journal of physics (Taipei), 2024-08, Vol.90, p.266-274

2024

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Development of nanosized ZnO-PVA-based polymer composite films for performance efficiency optimisation of organic solar cells

European physical journal plus, 2022-10, Vol.137 (10), p.1105, Article 1105

2022

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Anionic variations for BaMg2X2 (X = N to Bi) compounds by density functional theory

European physical journal plus, 2021-02, Vol.136 (2), p.173, Article 173

2021

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Mechanical and thermodynamic stability, structural, electronics and magnetic properties of new ternary thorium-phosphide silicides ThSi x P 1-x : First-principles investigation and prospects for clean nuclear energy applications

Nuclear Engineering and Technology, 2021, 53(2), , pp.592-602

2021

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GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

A first principles study of Palladium-based full Heusler ferromagnetic Pd2MnSb compound

First-principles calculations to investigate variation of cationic-ligand LmAl2Ge2 (Lm = Ca, Y, La and Ce)

Mechanical and thermodynamic stability, structural, electronics and magnetic properties of new ternary thorium-phosphide silicides ThSixP1-x: First-principles investigation and prospects for clean nuclear energy applications

Structure stability, half metallic ferromagnetism, magneto-electronic and thermoelectric properties of new zintl XCr2Bi2 (X=Ca, Sr) compounds for spintronic and renewable energy applications

DFT analysis of elastic and optoelectronic properties of Cs2NaXCl6 (X=In, La, Sc, Y) double perovskite compounds

Effect of heteroatoms on structural, electronic and spectroscopic properties of polyfuran, polythiophene and polypyrrole: A hybrid DFT approach

Investigation of electronic structure, magnetic stability, spin coupling, and thermodynamic properties of novel antiferromagnets XMn2Y2 (X = Ca, Sr; Y = P, As)

Cationic variation for LnAl2Si2 (Ln = Y, Sm, Tb, Dy, Yb) compounds by density functional theory

First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn2P2 in the Anti and ferromagnetic phase

Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K= Ca, Sr; L = P, As): As substitute source for renewing energy

GGA and GGA + U Study of ThMn[sub.2]Si[sub.2] and ThMn[sub.2]Ge[sub.2] Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Electronic structure, magnetic, and thermoelectric properties of BaMn2As2 compound: a first-principles study

Electronic band profiles and magneto-electronic properties of ternary XCu 2 P 2 (X = Ca, Sr) compounds: insight from ab initio calculations

Effect of Eu2+ and Tb2+ doping on structural, photoluminescence, thermodynamic and thermoelectric properties of celestine (SrSO4) phosphors

Systematic studies of the structural, optoelectronic and thermoelectric characteristics of Hafnium based zintl HfCu2X2 (X= N, P, As, Sb and Bi) compounds

First-principles calculations of electronic and magnetic properties of XMn 2 Y 2 ( X = Ca, Sr; Y = Sb, Bi) compounds

Electronic band profiles, magnetic stability, antiferromagnetic spins ordering and thermodynamics properties of novel antiferromagnet CaCr2Sb2

Electronic structure, magnetic, and thermoelectric properties of BaMn 2 As 2 compound: a first-principles study

Thermoelectric, structural, electronic, magnetic, and thermodynamic properties of CaZn2Ge2 compound

Effects of anion-ligands replacement on the Structural, Electronic and Magnetic properties of ThCo2X2 (X = Si, Ge)

Variation of cation-ligands XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing density functional theory

Development of nanosized ZnO-PVA-based polymer composite films for performance efficiency optimisation of organic solar cells

Anionic variations for BaMg2X2 (X = N to Bi) compounds by density functional theory

Mechanical and thermodynamic stability, structural, electronics and magnetic properties of new ternary thorium-phosphide silicides ThSi x P 1-x : First-principles investigation and prospects for clean nuclear energy applications

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