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Repercussion of pressure on thermodynamic, optoelectronic, thermoelectric and magneto-elastic rectitude of cubic LaFeO3: Quantum DFT perspective

Journal of alloys and compounds, 2020-08, Vol.831, p.154600, Article 154600

2020

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A Comprehensive GGA Investigation on the Structural, Elastic, Electronic, and Magnetic Properties of Vanadium-Based Half-Heusler XVZ (X = Cr, Mn, Fe; Z = Sn, Sb) Compounds

Journal of electronic materials, 2023-07, Vol.52 (7), p.4738-4755

2023

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First-Principles Calculations of Novel Lead-Free X2GeSnI6 (X = Rb, Cs) Double Perovskite Compounds for Optoelectronic and Energy Exploitations

Journal of inorganic and organometallic polymers and materials, 2024-04, Vol.34 (4), p.1609-1619

2024

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Investigation of mechanical, optoelectronic, and thermoelectric properties of double perovksites Li2CuBiZ6 (Z = Cl, Br, I) for solar cell applications

Solar energy, 2023-11, Vol.264, p.112079, Article 112079

2023

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Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations

RSC advances, 2024-01, Vol.14 (3), p.1822-1832

2024

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First-principles DFT study new series of ruthenates double perovskites Ba2MRuO6 with M = Sc, Ti, V, Cr, Mn, Fe and Co

Materials chemistry and physics, 2018-01, Vol.204, p.350-360

Musa Saad H.-E., M.

2018

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Optimizing Lead-Free Chalcogenide Perovskite Solar Cells: A Path to High Efficiency and Stability for Renewable Energy Conversion

Energy & fuels, 2024-02, Vol.38 (4), p.3275-3287

2024

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DFT insights into LaFeO3 with Mn substitution: A promising path to energy‐efficient magneto‐optical applications

Journal of computational chemistry, 2024-05, Vol.45 (12), p.843-854

2024

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First-principles DFT computation of crystal, thermodynamic, magnetic and electronic structures of Sr-based perovskite-type oxides SrTO3 (T = V, Cr, Mn, Co)

Bulletin of materials science, 2021-09, Vol.44 (3), p.171, Article 171

Musa Saad H-E, M

2021

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Pressure-induced modulations in magnesium-doped NdFeO3 ferromagnetic: A DFT study with implications for spintronics, magnetic sensors, and energy storage devices

Polyhedron, 2024-04, Vol.252, p.116902, Article 116902

2024

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Crystal, magnetic and electronic structures of 3d–5d ordered double perovskite Ba2CoReO6

Solid state communications, 2016-12, Vol.248, p.129-133

2016

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

Materials chemistry and physics, 2017-01, Vol.186, p.620-626

2017

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Optoelectronic and thermoelectronic properties of 3d, 4d, and 5d based semiconductor half-Heuslers (Ni/Pd/Pt)ScSb with narrow bandgap

Computational Condensed Matter, 2023-09, Vol.36, p.e00831, Article e00831

2023

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DFT and DFT+U investigation of the effect of spin–orbit interaction and exchange-correlation energy on electronic and magnetic structures of Ir-based double perovskites Ba2TIrO6 (T = Cr, Mn, and Fe)

AIP advances, 2020-03, Vol.10 (3), p.035027-035027-10

2020

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Electronic, magnetic, and optical characteristics of half-semiconductor double perovskite oxide Sr2CrOsO6 governed by 3d (t2g3)–5d (t2g3) antiferromagnetic coupling

The Journal of physics and chemistry of solids, 2016-07, Vol.94, p.1-11

H.-E., M. Musa Saad

2016

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The investigation of crystal structure, elastic and optoelectronic properties of CuSbS2 and CuBiS2 compounds for photovoltaic applications

Journal of alloys and compounds, 2017-11, Vol.725, p.181-189

2017

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Orthorhombic structure and optoelectronic properties of 3d transition metal diantimonides TMSb2 (TM2+ = V, Cr, Fe)

Physics open, 2024-05, Vol.19, p.100213, Article 100213

2024

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Promising half-metallic ferromagnetism in double perovskites Ba2VTO6 (T=Nb and Mo): Ab-initio LMTO-ASA investigations

Solid state communications, 2012-07, Vol.152 (14), p.1230-1233

Musa Saad H.-E., M.

2012

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The influence of the M (3d) replacement on structural, electronic and magnetic properties of Nb-based double perovskite Ba2MNbO6 (M=Sc, Ti, V and Cr): From FP-LMTO studies

Computational materials science, 2014-02, Vol.82, p.325-330

Musa Saad H.-E., M.

2014

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Physical characteristics of crystal, magnetic and electronic structures of Ce3+-based cubic perovskites CeTmO3 [Tm3+ = Sc, Ti, V] investigated via the first-principles computational utilizing LDA, PBE-GGA and WC-GGA functionals

Indian journal of physics, 2023-06, Vol.97 (7), p.2013-2031

2023

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Pressure‐Induced Effects on BaPbO3: A Prospectively Valuable Material for Piezoelectric Applications via DFT

Crystal research and technology (1979), 2024-06, Vol.59 (6), p.n/a

2024

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Structural, magnetic, electronic and optical properties of cubic rare-earth vanadate perovskites PrVO3 and NdVO3: insights from GGA potentials

Indian journal of physics, 2022-08, Vol.96 (10), p.2731-2745

2022

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Structural, electronic and magnetic properties of FCC Ba2CoBO6 [B=Mo, W, Re, Os]: LSDA+U+SOC comparative investigation

Computational materials science, 2016-01, Vol.111, p.481-488

Musa Saad H.-E., M.

2016

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Investigation on structural, electronic and magnetic properties of perovskites SrMO3 (M = Mn and Co) via GGA and GGA + U methods

Journal of science. Advanced materials and devices, 2017-03, Vol.2 (1), p.115-122

Musa Saad H.-E., M.

2017

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The effects of Pinus brutia bark extract on pure and mixed continuous cultures of rumen bacteria and archaea, and fermentation characteristics in vitro

Veterinarski arhiv, 2021-09, Vol.91 (5), p.523-535

2021

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Repercussion of pressure on thermodynamic, optoelectronic, thermoelectric and magneto-elastic rectitude of cubic LaFeO3: Quantum DFT perspective

A Comprehensive GGA Investigation on the Structural, Elastic, Electronic, and Magnetic Properties of Vanadium-Based Half-Heusler XVZ (X = Cr, Mn, Fe; Z = Sn, Sb) Compounds

First-Principles Calculations of Novel Lead-Free X2GeSnI6 (X = Rb, Cs) Double Perovskite Compounds for Optoelectronic and Energy Exploitations

Investigation of mechanical, optoelectronic, and thermoelectric properties of double perovksites Li2CuBiZ6 (Z = Cl, Br, I) for solar cell applications

Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations

First-principles DFT study new series of ruthenates double perovskites Ba2MRuO6 with M = Sc, Ti, V, Cr, Mn, Fe and Co

Optimizing Lead-Free Chalcogenide Perovskite Solar Cells: A Path to High Efficiency and Stability for Renewable Energy Conversion

DFT insights into LaFeO3 with Mn substitution: A promising path to energy‐efficient magneto‐optical applications

First-principles DFT computation of crystal, thermodynamic, magnetic and electronic structures of Sr-based perovskite-type oxides SrTO3 (T = V, Cr, Mn, Co)

Pressure-induced modulations in magnesium-doped NdFeO3 ferromagnetic: A DFT study with implications for spintronics, magnetic sensors, and energy storage devices

Crystal, magnetic and electronic structures of 3d–5d ordered double perovskite Ba2CoReO6

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

Optoelectronic and thermoelectronic properties of 3d, 4d, and 5d based semiconductor half-Heuslers (Ni/Pd/Pt)ScSb with narrow bandgap

DFT and DFT+U investigation of the effect of spin–orbit interaction and exchange-correlation energy on electronic and magnetic structures of Ir-based double perovskites Ba2TIrO6 (T = Cr, Mn, and Fe)

Electronic, magnetic, and optical characteristics of half-semiconductor double perovskite oxide Sr2CrOsO6 governed by 3d (t2g3)–5d (t2g3) antiferromagnetic coupling

The investigation of crystal structure, elastic and optoelectronic properties of CuSbS2 and CuBiS2 compounds for photovoltaic applications

Orthorhombic structure and optoelectronic properties of 3d transition metal diantimonides TMSb2 (TM2+ = V, Cr, Fe)

Promising half-metallic ferromagnetism in double perovskites Ba2VTO6 (T=Nb and Mo): Ab-initio LMTO-ASA investigations

The influence of the M (3d) replacement on structural, electronic and magnetic properties of Nb-based double perovskite Ba2MNbO6 (M=Sc, Ti, V and Cr): From FP-LMTO studies

Physical characteristics of crystal, magnetic and electronic structures of Ce3+-based cubic perovskites CeTmO3 [Tm3+ = Sc, Ti, V] investigated via the first-principles computational utilizing LDA, PBE-GGA and WC-GGA functionals

Pressure‐Induced Effects on BaPbO3: A Prospectively Valuable Material for Piezoelectric Applications via DFT

Structural, magnetic, electronic and optical properties of cubic rare-earth vanadate perovskites PrVO3 and NdVO3: insights from GGA potentials

Structural, electronic and magnetic properties of FCC Ba2CoBO6 [B=Mo, W, Re, Os]: LSDA+U+SOC comparative investigation

Investigation on structural, electronic and magnetic properties of perovskites SrMO3 (M = Mn and Co) via GGA and GGA + U methods

The effects of Pinus brutia bark extract on pure and mixed continuous cultures of rumen bacteria and archaea, and fermentation characteristics in vitro

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