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 DOI
Asif Hosen, Ahmad A. Mousa, Ebrahim Nemati‐Kande

et al.

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106608 - 106608

Published: April 1, 2025

Language: Английский

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

Md. Rabbi Talukder

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 113, P. 550 - 563

Published: March 1, 2025

Language: Английский

Citations

2
Studying the Structural, Electronic, and Magnetic Properties of Co2CrGa1 − xAlx Full Heusler Alloys Through Density Functional Theory and Monte Carlo Simulation DOI Open Access
Ali Almahmoud, Amer Almahmoud, Abdalla Obeidat

et al.

International Journal of Quantum Chemistry, Journal Year: 2025, Volume and Issue: 125(3)

Published: Jan. 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.

Language: Английский

Citations

1
Hydrogen storage and optoelectronic properties of new Ca2H4 metal hydride using density functional theory calculations DOI
Y. Selmani,

A. Jabar,

S. Benyoussef

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 111, P. 286 - 294

Published: Feb. 26, 2025

Language: Английский

Citations

1
Comprehensive DFT analysis of structural, mechanical, electronic, optical, and hydrogen storage properties of novel perovskite-type hydrides Y₂CoH₆ (Y Ca, Ba, Mg, Sr) DOI
Amer Almahmoud,

Hamzah Alkhalidi,

Abdalla Obeidat

et al.

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 117, P. 116146 - 116146

Published: March 12, 2025

Language: Английский

Citations

1
Synthesis and characterization of Zr2Co phase of zirconium–cobalt system DOI
Basanta Kumar Das,

Rashmita Das,

Rishi Verma

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 111, P. 105 - 112

Published: Feb. 25, 2025

Language: Английский

Citations

0
Exploring Zr-based perovskite hydrides XZrH3 (X: Na/Cs) for hydrogen storage applications: Insights from first-principles DFT calculations DOI

A. Hammad,

Tesfaye Abebe Geleta, M. Tanseer Ali

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 126, P. 22 - 35

Published: April 9, 2025

Language: Английский

Citations

0
First-principles study of structural, hydrogen storage, mechanical, electronic, and optical properties of K2NaXH6 (X = Al, As, Bi, Ga, In) double perovskite hydrides DOI
Abdalla Obeidat,

Abeer Alrousan,

Saleh Abu-Rajouh

et al.

Journal of Power Sources, Journal Year: 2025, Volume and Issue: 642, P. 236944 - 236944

Published: April 9, 2025

Language: Английский

Citations

0
First-principle quantum analysis of structural, electronic, optical, and mechanical properties of K3XH8 (X = Cr, Mn and Fe) hydrides for hydrogen storage system DOI
Bilal Ahmed,

Muhammad Bilal Tahir,

Muhammad Sagir

et al.

Chemical Physics, Journal Year: 2025, Volume and Issue: unknown, P. 112744 - 112744

Published: April 1, 2025

Language: Английский

Citations

0
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 DOI
Asif Hosen, Ahmad A. Mousa, Ebrahim Nemati‐Kande

et al.

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106608 - 106608

Published: April 1, 2025

Language: Английский

Citations

0