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...
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: | |
Online Access: | https://journal.ugm.ac.id/ijc/article/view/83261 |
Similar Items
-
DFT Insights into the Structural, Mechanical, Electronic and Optical Properties of Novel InZnCl<sub>3</sub> and InCdCl<sub>3</sub> Chloro-Perovskites
by: Redi Kristian Pingak, et al.
Published: (2024-10-01) -
Lead-free perovskites InSnX3 (X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties
by: Redi Kristian Pingak, et al.
Published: (2023-01-01) -
Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation
by: Redi Kristian Pingak, et al.
Published: (2024-12-01) -
DFT+U investigation of electronic, optical, and thermoelectric properties of YAuX (X=Si or Ge or Sn) half-Heusler alloys
by: Job W. Wafula, et al.
Published: (2024-06-01) -
A Theoretical Study on Vibrational Energies of Molecular Hydrogen and Its Isotopes Using a Semi-classical Approximation
by: Redi Kristian Pingak, et al.
Published: (2021-04-01)