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, Journal Year: 2025, Volume and Issue: 105, P. 759 - 770

Published: Jan. 27, 2025

Language: 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, Journal Year: 2025, Volume and Issue: 101, P. 1406 - 1420

Published: Jan. 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, Journal Year: 2024, Volume and Issue: 695, P. 416473 - 416473

Published: Aug. 30, 2024

Language: 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, Journal Year: 2025, Volume and Issue: 105, P. 203 - 213

Published: Jan. 23, 2025

Language: 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, Journal Year: 2025, Volume and Issue: 111, P. 286 - 294

Published: Feb. 26, 2025

Language: 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, Journal Year: 2024, Volume and Issue: 98, P. 25 - 34

Published: Dec. 6, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 101, P. 295 - 302

Published: Dec. 31, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 85, P. 652 - 660

Published: Aug. 28, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 90, P. 1333 - 1343

Published: Oct. 11, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 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.

Language: Английский

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