Structural, Electronic, Elastic, and Optical Properties of Cubic BaLiX<sub>3</sub> (X = F, Cl, Br, or I) Perovskites: An <i>Ab-initio</i> DFT Study

Structural, Electronic, Elastic, and Optical Properties of Cubic BaLiX<sub>3</sub> (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...

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Bibliographic Details
Main Authors: Redi Kristian Pingak, Soukaina Bouhmaidi, Larbi Setti, Bartholomeus Pasangka, Bernandus Bernandus, Hadi Imam Sutaji, Fidelis Nitti, Meksianis Zadrak Ndii
Format: Article
Language:English
Published: Department of Chemistry, Universitas Gadjah Mada 2023-05-01
Series:Indonesian Journal of Chemistry
Subjects:
density functional theory
quantum espresso
balix3 perovskites
elastic properties
optoelectronic properties
Online Access:https://journal.ugm.ac.id/ijc/article/view/83261

Internet

https://journal.ugm.ac.id/ijc/article/view/83261

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