Computational insights into transition metal-based BaCoX3 (X = Cl, Br, I) halide perovskites for spintronics, photovoltaics, and renewable energy devices

Abstract Ab-initio simulations using density functional theory (DFT) were employed to investigate the structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of halide perovskites $$\hbox {BaCoX}_3$$ (X = Cl, Br, I). Structural optimization and mechanical stability asses...

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Hauptverfasser:	Arafat Rahman, Alamgir Kabir, Tareq Mahmud
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	Nature Portfolio 2024-11-01
Schriftenreihe:	Scientific Reports
Schlagworte:	Half-metallicity Elastic properties Optoelectronic Thermoelectric Phonon dispersion DFT
Online-Zugang:	https://doi.org/10.1038/s41598-024-76812-0
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