Structural, Electronic, Elastic, and Optical Properties of Cubic BaLiX₃ (X = F, Cl, Br, or I) Perovskites: An <i>Ab-initio</i> DFT Study

This study reports for the first time the theoretical prediction of structural, electronic, elastic and optical properties of cubic BaLiCl3, BaLiBr3, and BaLiI3 perovskites. The corresponding properties of the well-known BaLiF3 are also theoretically investigated. Density Functional Theory (DFT) usi...

Ausführliche Beschreibung

Bibliografische Detailangaben

Hauptverfasser:	Redi Kristian Pingak, Soukaina Bouhmaidi, Larbi Setti, Bartholomeus Pasangka, Bernandus Bernandus, Hadi Imam Sutaji, Fidelis Nitti, Meksianis Zadrak Ndii
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	Department of Chemistry, Universitas Gadjah Mada 2023-05-01
Schriftenreihe:	Indonesian Journal of Chemistry
Schlagworte:	density functional theory quantum espresso balix3 perovskites elastic properties optoelectronic properties
Online-Zugang:	https://journal.ugm.ac.id/ijc/article/view/83261
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