Study of structural, electronic, phonon, thermodynamic, and hydrogen storage properties of hydride Rb2AsSnH6 perovskites: DFT insights DOI

Zi Sheng Zang,

Xu Lu,

Asghar Hussain

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 133, P. 225 - 234

Published: May 2, 2025

Language: Английский

Exploring Optical Isotropy in Halide double Perovskites X2MgCl4 (X= Na, K, Rb, and Cs) with Anisotropic Structures DOI

Phamei Rumthao,

G. Vaitheeswaran

Computational Condensed Matter, Journal Year: 2025, Volume and Issue: 43, P. e01016 - e01016

Published: Feb. 18, 2025

Language: Английский

Citations

0
DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable Energy DOI

Adil Es‐Smairi,

Samah Al‐Qaisi,

N. Sfina

et al.

Journal of Computational Chemistry, Journal Year: 2025, Volume and Issue: 46(8)

Published: March 30, 2025

ABSTRACT Halide perovskites have gained significant attention due to their tunable bandgaps and environmentally friendly properties, making them strong candidates for advanced optoelectronic applications. In this study, we employed the FP‐LAPW method explore structural, electronic, optical properties of Na 2 LiZF 6 (Z = Ir Rh). Our findings confirm stability cubic phase through a Goldschmidt tolerance factor 0.99 negative formation energies −3.34 Ry LiIrF −3.22 LiRhF . Additionally, phonon dispersion analysis verifies dynamic stability. Mechanical indicates that these materials are structurally robust, with bulk moduli 84.21 80.48 GPa, while ductile nature is supported by Pugh's ratios 2.21 2.41, respectively. From an electronic perspective, both compounds exhibit indirect 4.05 3.98 eV, suitable UV Optical studies further reveal absorption, static dielectric constants 1.42 1.50, along refractive indices ( n (0)) 1.19 1.22. These characteristics make Rh) promising next‐generation photodetectors light‐emitting devices.

Language: Английский

Citations

0
The magneto-electronic, mechanical, structural, transport, and optoelectronic attributes of A2FeB′F6 (A = K, Na: B′ = Ag, Au) fluoroperovskites: Spin-polarized calculations DOI

Inamul Mursaleen,

Junaid Munir,

Quratul Ain

et al.

Journal of materials research/Pratt's guide to venture capital sources, Journal Year: 2025, Volume and Issue: unknown

Published: April 3, 2025

Language: Английский

Citations

0
Study of structural, electronic, phonon, thermodynamic, and hydrogen storage properties of hydride Rb2AsSnH6 perovskites: DFT insights DOI

Zi Sheng Zang,

Xu Lu,

Asghar Hussain

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 133, P. 225 - 234

Published: May 2, 2025

Language: Английский

Citations

0