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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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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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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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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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Efficiency Improvement of Lead‐Free La2NiMnO6‐Based Double Perovskite Solar Cells Using Numerical Simulation

Energy technology (Weinheim, Germany), 2024-05, Vol.12 (5), p.n/a

2024

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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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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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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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Opto-electronic and thermoelectric properties of double perovskites Li2CuGaX6 (X = Cl, Br, I) for energy conversion applications: DFT calculations

Journal of materials research, 2024-04, Vol.39 (8), p.1207-1216

2024

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Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites

International journal of quantum chemistry, 2024-01, Vol.124 (1), 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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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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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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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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Consequences of Tuning Rare-Earth RE3+-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO3 for Spintronics and Optoelectronics Applications

ACS omega, 2022-08, Vol.7 (32), p.27903-27917

2022

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Electronic band structure and optoelectronic properties of double perovskite Sr2MgMoO6 through modified Becke-Johnson potential

Materials science in semiconductor processing, 2016-08, Vol.50, p.14-19

2016

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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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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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Impact of 3d-transition metal [T = Sc, Ti, V, Cr, Mn, Fe, Co] on praseodymium perovskites PrTO3: standard spin-polarized GGA and GGA+U investigations

Bulletin of materials science, 2022-06, Vol.45 (2), p.69, Article 69

Saad H-E, M Musa

2022

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Mechanical, optoelectronic and thermoelectronic properties of double perovskites halides Rb2TCl6 [T = V, Cr, Mn] for optoelectronics and thermoelectronic applications

The Journal of physics and chemistry of solids, 2024-11, Vol.194, p.112246, Article 112246

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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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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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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First principle insight on optoelectronic and transport characteristics of lead-free inorganic double perovskites Rb2KTlX6 (X = Cl, Br) for solar cell applications

Solid state communications, 2024-01, Vol.377, p.115382, Article 115382

2024

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Structural, elastic, thermodynamic, electronic, magnetic, thermoelectric and optical investigation of chromate spinels TCr2O4 [T = V2+, Mn2+, Fe2+] for optoelectronic applications

Materials chemistry and physics, 2023-01, Vol.294, p.127041, Article 127041

2023

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

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

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

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

Efficiency Improvement of Lead‐Free La2NiMnO6‐Based Double Perovskite Solar Cells Using Numerical Simulation

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

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

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

Opto-electronic and thermoelectric properties of double perovskites Li2CuGaX6 (X = Cl, Br, I) for energy conversion applications: DFT calculations

Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites

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

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

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

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

Consequences of Tuning Rare-Earth RE3+-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO3 for Spintronics and Optoelectronics Applications

Electronic band structure and optoelectronic properties of double perovskite Sr2MgMoO6 through modified Becke-Johnson potential

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

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)

Impact of 3d-transition metal [T = Sc, Ti, V, Cr, Mn, Fe, Co] on praseodymium perovskites PrTO3: standard spin-polarized GGA and GGA+U investigations

Mechanical, optoelectronic and thermoelectronic properties of double perovskites halides Rb2TCl6 [T = V, Cr, Mn] for optoelectronics and thermoelectronic applications

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

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

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

First principle insight on optoelectronic and transport characteristics of lead-free inorganic double perovskites Rb2KTlX6 (X = Cl, Br) for solar cell applications

Structural, elastic, thermodynamic, electronic, magnetic, thermoelectric and optical investigation of chromate spinels TCr2O4 [T = V2+, Mn2+, Fe2+] for optoelectronic applications

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