First-principles calculation to investigate phase transition and associated changes in electronic, excitonic, and optical behavior of RbMgH3 perovskite polymorphs

Motivated by recent experimental and theoretical research on the ability to store and release hydrogen from a hydride perovskite with a large ionic character called RbMgH3, we conducted a study using density functional theory (DFT) to investigate the optoelectronic behavior of RbMgH3 in both Cubic a...

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Veröffentlicht in:	International journal of hydrogen energy 2024-08, Vol.79, p.901-908
Hauptverfasser:	Bensaid, Djillali, Doumi, Bendouma, Mokaddem, Allel, Amrani, Lemya, Mokaddem, Khadidja, Bendahah, Abla, Sayede, Adlane
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences DFT Hydrogen-based perovskites Optoelectronic properties Phase transition
Online-Zugang:	Volltext
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