Cited by Quantum Insights into Hydrogen Storage and Optoelectronic Performance in Selenadiazoles: A DFT-Driven Approach to Future Innovations

DFT study of the novel double perovskite Sr2PrRuO6: structural, electronic, optical, magnetic, and thermoelectric properties DOI

Fatima Zohra Zoulikha Bellahcene,

Kaddour Bencherif, F. Chiker

et al.

The European Physical Journal B, Journal Year: 2025, Volume and Issue: 98(3)

Published: March 1, 2025

Language: Английский

Citations

Theoretical Analysis of Stability, Physical Properties, and Photovoltaic Potential of Sr3SbCl3 Perovskite Across Varying Pressure Conditions via DFT and SCAPS-1D DOI

Md. Azizur Rahman, Avijit Ghosh, Aboud Ahmed Awadh Bahajjaj

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112728 - 112728

Published: March 1, 2025

Language: Английский

Citations

The Perovskites MSnO3 (M = Mg, Ca): Ab Initio Investigation of Structural, Electronic, Thermodynamic, and Thermoelectric Characteristics DOI

Y. El-harrar,

R. Masrour,

M. Hamedoun

et al.

Journal of Superconductivity and Novel Magnetism, Journal Year: 2025, Volume and Issue: 38(2)

Published: April 1, 2025

Language: Английский

Citations

A first-principles investigation of lead-free novel direct band gap double perovskite oxides X2AlBiO6 (X = Mg, Ca, Ba) for … DOI

Akteruzzaman Ashik,

Parartha Biswas,

Mashnon Hasan Fahim

et al.

Materials Chemistry and Physics, Journal Year: 2025, Volume and Issue: unknown, P. 130911 - 130911

Published: May 1, 2025

Language: Английский

Citations

Investigation of the physical characteristics of Ba2AlXO6 (X= V, Nb, Ta) double perovskite oxides for energy conversion applications DOI

Anuradha,

Sunil Kumawat, M.S. Chauhan

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: 44, P. 112010 - 112010

Published: Feb. 24, 2025

Language: Английский

Citations

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

Quantum Insights into Hydrogen Storage and Optoelectronic Performance in Selenadiazoles: A DFT-Driven Approach to Future Innovations DOI

N. M. A. Hadia, M.F. Hasaneen, M. Irfan

et al.

Brazilian Journal of Physics, Journal Year: 2025, Volume and Issue: 55(4)

Published: May 7, 2025

Language: Английский

Citations