Examining computationally the structural, elastic, optical, and electronic properties of CaQCl(3) (Q = Li and K) chloroperovskites using DFT framework

This study presents the investigations of structural, elastic, optical, and electronic properties of CaQCl(3) (Q = Li and K) chloroperovskites for the first time using the DFT framework. The WIEN2K and IRelast packages are used in which the exchange–correlation potential of the modified Becke–Johnso...

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Detalles Bibliográficos
Autores principales: Husain, Mudasser, Rahman, Nasir, Albalawi, Hind, Ezzine, Safa, Amami, Mongi, Zaman, Tahir, Rehman, Altaf Ur, Sohail, Mohammad, Khan, Rajwali, Khan, Abid Ali, Tahir, Khan, Aurangzeb
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9650526/
https://www.ncbi.nlm.nih.gov/pubmed/36425682
http://dx.doi.org/10.1039/d2ra05602j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9650526/
https://www.ncbi.nlm.nih.gov/pubmed/36425682
http://dx.doi.org/10.1039/d2ra05602j

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