First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
The Density Functional Theory (DFT) was employed to calculate the mechanical, vibrational, structural, electronic, SLME, thermoelectric, optical, and thermodynamic properties of a double perovskite material, Rb2NaGaX6 (X = Br, Cl). The first principles computations were conducted using CASTEP and Qu...
| Published in: | Journal of Physics and Chemistry of Solids |
|---|---|
| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
Elsevier Ltd
2025
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85211038514&doi=10.1016%2fj.jpcs.2024.112489&partnerID=40&md5=3096f90c585636661717bde031213dc5 |