Theoretical insights into novel RbMH3 (M = Zn, Nb, and Ru) cubic perovskites for hydrogen storage applications: A first-principles DFT Study

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 113, С. 550 - 563

Опубликована: Март 1, 2025

Язык: Английский

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Studying the Structural, Electronic, and Magnetic Properties of Co₂CrGa_{1 − x}Al_x Full Heusler Alloys Through Density Functional Theory and Monte Carlo Simulation

International Journal of Quantum Chemistry, Год журнала: 2025, Номер 125(3)

Опубликована: Янв. 22, 2025

ABSTRACT Monte Carlo (MC) simulation and density functional theory (DFT) were employed to investigate the structural, mechanical, thermomagnetic, electronic properties of Co 2 CrGa 1− x Al ( = 0, 0.25, 0.50, 0.75, 1.0) full Heusler alloys. Both pristine doped configurations demonstrate L2 1 prototype, there is an observable decrease in lattice parameter as concentration rises. Electronic analysis was performed Wien2k using Perdew–Burke–Ernzerhof generalized gradient approximation (GGA‐PBE), modified Becke–Johnson GGA (mBJ‐GGA), PBEsol functional, which revealed a band gap spin‐down states both structures by studying structure states. The phonon dispersion relation studied ensure stability alloy. magnetic moments closely resemble those structures, with minimal changes exchange interaction parameters. obtained Curie temperature, determined through MC method, falls within range 321–500 K. Finally, alloys can contribute advancements spintronics other applications.

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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Comprehensive DFT analysis of structural, mechanical, electronic, optical, and hydrogen storage properties of novel perovskite-type hydrides Y₂CoH₆ (Y Ca, Ba, Mg, Sr)

Journal of Energy Storage, Год журнала: 2025, Номер 117, С. 116146 - 116146

Опубликована: Март 12, 2025

Язык: Английский

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Synthesis and characterization of Zr2Co phase of zirconium–cobalt system

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 111, С. 105 - 112

Опубликована: Фев. 25, 2025

Язык: Английский

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Exploring Zr-based perovskite hydrides XZrH3 (X: Na/Cs) for hydrogen storage applications: Insights from first-principles DFT calculations

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 126, С. 22 - 35

Опубликована: Апрель 9, 2025

Язык: Английский

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First-principles study of structural, hydrogen storage, mechanical, electronic, and optical properties of K2NaXH6 (X = Al, As, Bi, Ga, In) double perovskite hydrides

Journal of Power Sources, Год журнала: 2025, Номер 642, С. 236944 - 236944

Опубликована: Апрель 9, 2025

Язык: Английский

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First-principle quantum analysis of structural, electronic, optical, and mechanical properties of K3XH8 (X = Cr, Mn and Fe) hydrides for hydrogen storage system

Chemical Physics, Год журнала: 2025, Номер unknown, С. 112744 - 112744

Опубликована: Апрель 1, 2025

Язык: Английский

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Systematic Computational Screening and Design of Double Perovskites Q2LiMH6 (Q = K, Rb; M = Ga, In, Tl) for Efficient Hydrogen Storage: A DFT and AIMD Approach

Surfaces and Interfaces, Год журнала: 2025, Номер unknown, С. 106608 - 106608

Опубликована: Апрель 1, 2025

Язык: Английский

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