Magneto-electronic and optoelectronic attributes of half-Heusler VXPt (X = Br, Se) alloys: A first-principles study DOI

Faiza Firdous,

Saif M. H. Qaid, Abdullah S. Aldwayyan

et al.

Journal of Magnetism and Magnetic Materials, Journal Year: 2024, Volume and Issue: unknown, P. 172611 - 172611

Published: Oct. 1, 2024

Language: Английский

A precise prediction for the hydrogen storage ability of perovskite XPH3 (X=Li, Na, K) hydrides: First-principles study DOI
Hudabia Murtaza,

Quratul Ain,

Shams A.M. Issa

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 94, P. 1084 - 1093

Published: Nov. 16, 2024

Language: Английский

Citations

5
Pressure-induced modifications in the structural, thermodynamic, electronic, optical and mechanical attributes of CaTiF6 perovskite halide for optoelectronic applications DOI
Hudabia Murtaza, Junaid Munir,

Quratul Ain

et al.

Solar Energy, Journal Year: 2025, Volume and Issue: 290, P. 113360 - 113360

Published: March 2, 2025

Language: Английский

Citations

0
Spin-polarized scrutiny on structural, elastic, thermodynamic, magneto-electronic, and optical attributes of rare-earth based Eu2XWO6 (X=Mg, Zn) double perovskites for spintronic and optoelectronics DOI
Hudabia Murtaza, Junaid Munir,

Quratul Ain

et al.

Journal of Rare Earths, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 1, 2024

Language: Английский

Citations

3
A spin-polarized analysis of the half-metallicity, mechanical, structural and optoelectronic attributes of full-Heusler XVCo2 (X = B and P) alloys DOI Creative Commons

Faiza Firdous,

Quratul Ain,

Shams A.M. Issa

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(47), P. 34679 - 34689

Published: Jan. 1, 2024

The structural, electromagnetic, mechanical, and optical characteristics are determined through first-principles calculations. computed properties reveal the potential of BVCo 2 PVCo spintronics optoelectronic devices.

Language: Английский

Citations

3
Substitutional Effect on Structural, Electronic and Magnetic Properties of Yxmn1-Xfe2o4 (Y = Co, Ni, Cr: X=0.0, 0.25) Ferrites: A First-Principles Dft + U + V Perspective DOI
Najmul Hassan,

Khalid Jamil,

A. H. Qureshi

et al.

Published: Jan. 1, 2025

Language: Английский

Citations

0
First-principles insights into the optoelectronic, thermoelectric, and elastic properties of Cs2NaSbBr6 double perovskites for sustainable energy applications DOI Creative Commons
Md. Ratul Hasan, Imtiaz Ahamed Apon, Md. Abul Hossain

et al.

AIP Advances, Journal Year: 2025, Volume and Issue: 15(3)

Published: March 1, 2025

In this study, first-principles calculations were performed by different functionals to investigate the structural, electronic, and optical properties of Cs2NaSbBr6 double perovskite using density functional theory. The computed lattice constants a = 8.220 Å, Generalized Gradient Approximation-Perdew–Burke–Ernzerhof (GGA-PBE), unit cell volume, V 392.789 Å3, formation enthalpy, ΔEf −1431.59 eV/atom, confirm structural stability thermodynamic feasibility material. tolerance factor τ 0.810 further supports its robustness. electronic structure analysis reveals bandgap 2.820 eV indicating potential for optoelectronic applications. band states (DOS) provide insights into properties. Partial DOS was also used discuss bonding nature strength among states. these phases have been analyzed reveal possible relevance in diverse fields. Optical properties, including strong absorption visible spectrum, suggest suitability photovoltaic energy-harvesting findings study highlight as promising candidate future experimental technological advancements renewable energy

Language: Английский

Citations

0
First-Principles Prediction of the Optoelectronic, Mechanical, Thermodynamic and Hydrogen Storage Attributes of Double Perovskite Rb2NaXH6 (X = Al, In) Hydrides DOI
Hudabia Murtaza, Junaid Munir, Qurat Ul Ain

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 28, 2024

Language: Английский

Citations

3
First-Principles Investigation of Spin Characteristics and Thermoelectric Properties in Ba2SmMoO6 and Ba2EuMoO6 Double Perovskites DOI

A. Akham,

I. Y. Bouchentouf,

Mohamed Cherif Terkhi

et al.

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: 695, P. 416536 - 416536

Published: Sept. 11, 2024

Language: Английский

Citations

2
Magneto-electronic and optoelectronic attributes of half-Heusler VXPt (X = Br, Se) alloys: A first-principles study DOI

Faiza Firdous,

Saif M. H. Qaid, Abdullah S. Aldwayyan

et al.

Journal of Magnetism and Magnetic Materials, Journal Year: 2024, Volume and Issue: unknown, P. 172611 - 172611

Published: Oct. 1, 2024

Language: Английский

Citations

1