A comparative ab initio analysis of the stability, electronic, thermodynamic, mechanical, and hydrogen storage properties of SrZnH3 and SrLiH3 perovskite hydrides through DFT and AIMD Approaches

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 105, С. 759 - 770

Опубликована: Янв. 27, 2025

Язык: Английский

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Novel double hydride perovskites Li2TiF6-xHx as efficient materials for solid-state hydrogen storage: DFT insights

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 101, С. 1406 - 1420

Опубликована: Янв. 8, 2025

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Study of Inorganic Perovskite RGaO3 (R = Rb and Na) Oxide Alloys for Photocatalytic Applications: A DFT Insights

Physica B Condensed Matter, Год журнала: 2024, Номер 695, С. 416473 - 416473

Опубликована: Авг. 30, 2024

Язык: Английский

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Exploring novel characteristics of GaBaX3 (X= F, Cl, Br, I, H) for energy harvesting applications: A DFT-based analysis

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 105, С. 203 - 213

Опубликована: Янв. 23, 2025

Язык: Английский

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Hydrogen storage and optoelectronic properties of new Ca2H4 metal hydride using density functional theory calculations

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 111, С. 286 - 294

Опубликована: Фев. 26, 2025

Язык: Английский

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First principles investigations of Lithium based hydrides LiXH 3(X=Al, Ga, In) for hydrogen storage applications

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 98, С. 25 - 34

Опубликована: Дек. 6, 2024

Язык: Английский

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A DFT study to investigate of K2LiXH6 (X = Al, Ga, In) perovskite hydrides for hydrogen storage application

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 101, С. 295 - 302

Опубликована: Дек. 31, 2024

Язык: Английский

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Density functional analysis of structural, mechanical, electronic, and hydrogen storage properties of thermodynamically stable lead-free hydrides XGeH3(X = Cs, Fr): A perspective of clean energy and fuel

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 85, С. 652 - 660

Опубликована: Авг. 28, 2024

Язык: Английский

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Transition-metal-based hydrides for efficient hydrogen storage and their multiple bond analysis: A first-principles calculation

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 90, С. 1333 - 1343

Опубликована: Окт. 11, 2024

Язык: Английский

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Investigation of semiconductor to metallic transitions of perovskite CsGeCl3 material through induced pressure: a DFT calculation for photovoltaic and optoelectronic applications

Materials for Renewable and Sustainable Energy, Год журнала: 2024, Номер 14(1)

Опубликована: Ноя. 20, 2024

Abstract First-principle investigations explore materials science for functional purposes. The physical properties of CsGeCl 3 are investigated under pressure in steps 1.0 GPa. CASTEP and GGA-PBE technique is used to understand the characteristics cubic-based crystal structures with space group 221. energy bandgap (BG) exhibited direct semiconductors metallic transition nature at pressures its value decreased from 1.06 0.0 eV. It observed during computations that it maintains cubic phase lattice parameters decreasing 5.33 5.02 Å. A thorough analysis optical shows UV spectrum region corresponds strong peaks properties, a slight shift towards greater energies. Additionally, satisfies Born stability mechanical has an anisotropic (A) due factor (0.529 1.501) unity. ductile indicated by Poisson scale (0.260 0.289) limits Pugh’s ratio (1.751 2.037). If Cauchy (C p ) low, material non-metallic behavior, high pressures, range 1.299 9.961 As result, said suitable photovoltaic optoelectronic activity.

Язык: Английский

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