Insights into the pressure-dependent physical properties of cubic Ca3MF3 (M = As and Sb): First-principles calculations

Heliyon, Год журнала: 2024, Номер 10(19), С. e38898 - e38898

Опубликована: Окт. 1, 2024

Язык: Английский

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A Deep Dive into Cation-modified Structural, Mechanical, Magneto‑electronic, and Thermophysical Properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-Principles Investigation

Results in Engineering, Год журнала: 2025, Номер 25, С. 104016 - 104016

Опубликована: Янв. 10, 2025

Язык: Английский

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Pressure-induced modifications in the structural, thermodynamic, electronic, optical and mechanical attributes of CaTiF6 perovskite halide for optoelectronic applications

Solar Energy, Год журнала: 2025, Номер 290, С. 113360 - 113360

Опубликована: Март 2, 2025

Язык: Английский

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Theoretical Prediction of the Physical Properties of Novel Fluoro-Perovskites $${\textrm{InXF}}_{3}\hbox {(X = Sn, Pb)}$$ for Advanced Optoelectronic and Thermoelectric Applications Using DFT Calculations

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown

Опубликована: Март 14, 2025

Язык: Английский

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Study of physical properties of novel perovskite FrJCl3 (J = Be, Mg) materials: DFT predictions for photovoltaic applications

Journal of Materials Science Materials in Electronics, Год журнала: 2025, Номер 36(11)

Опубликована: Апрель 1, 2025

Язык: Английский

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Study of Perovskite JDCl3 (J = Fr, and D = Ca, Sr, Ge, Sn) Materials for Smart Window and Optoelectronic Applications: A Computational Predictions

Journal of Physics and Chemistry of Solids, Год журнала: 2025, Номер unknown, С. 112771 - 112771

Опубликована: Апрель 1, 2025

Язык: Английский

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A first-principle study of optoelectronic, elastic, and thermodynamic properties of cubic perovskite FrQCl3 (Q = Be, Mg)

AIP Advances, Год журнала: 2025, Номер 15(4)

Опубликована: Апрель 1, 2025

The material properties of the inorganic metal halide perovskite compound FrQCl3 (Q = Be, Mg) have been investigated using first-principles density functional theory. optimized structures confirm their stability, and negative formation enthalpy indicates chemical resilience. calculated indirect bandgaps for FrBeCl3 FrMgCl3 are 2.057 3.799 eV GGA-PBE 2.163 4.093 LDA-CAPZ functional, respectively. In addition, when employing hybrid HSE06, these materials exhibit direct 3.66 5.76 eV, suggesting that acts as a semiconductor, while behaves wide bandgap semiconductor. optical highlight potential various optoelectronic applications. Furthermore, elastic affirm mechanical stability compounds, aspects such hardness, flexibility, softness linked to stable lattice structure consistent interatomic separations. profiles Debye temperature provide further evidence thermodynamic materials. This investigation emphasizes inter-relationships among structural, electronic, optical, mechanical, properties. Given insights, along with considerations effective mass, may be promising candidates applications in nuclear medicine, medical imaging, other devices.

Язык: Английский

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The incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 186, С. 109044 - 109044

Опубликована: Окт. 30, 2024

Язык: Английский

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A comprehensive analysis of structural, electronic, optical, mechanical, thermodynamic, and thermoelectric properties of direct band gap Sr3BF3 (B = As, Sb) photovoltaic compounds: DFT-GGA and mBJ approach

Inorganic Chemistry Communications, Год журнала: 2024, Номер unknown, С. 113607 - 113607

Опубликована: Ноя. 1, 2024

Язык: Английский

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Study on Pressure-Induced Band Gap Modulation and Physical Properties of Direct Band Gap Ca3NX3 (X = Cl, Br) for Optoelectronic and Thermoelectric Applications

Surfaces and Interfaces, Год журнала: 2024, Номер unknown, С. 105559 - 105559

Опубликована: Дек. 1, 2024

Язык: Английский

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