First-principles calculations to investigate structural, elastic, electronic, and optical properties of XSrCl3 (X = Li, Na)

• Published in: Optik (Stuttgart) Vol. 287; p. 171088
• Main Authors: Jehan, Aiman, Husain, Mudasser, Sfina, Nourreddine, Khan, Saima Naz, Rahman, Nasir, Tirth, Vineet, Khan, Rajwali, Sohail, Mohammad, Rached, Ahmed Azzouz, Khan, Aurangzeb
• Format: Journal Article
• Language: English
• Published: Elsevier GmbH 01.09.2023
• Subjects: And Elastic properties; Chloroperovskites; DFT; Optoelectronic properties; Structural properties; WIEN2K; And Elastic properties; DFT; Optoelectronic properties; WIEN2K; Structural properties; Chloroperovskites

The computational analysis of the compounds XSrCl3X=Li and Na is the subject of this research work. We utilized Density Functional Theory (DFT) to analyze the structural, optical, elastic, and electronic characteristics of XSrCl3(X=Li and Na) using the WIEN2K software. Birch Murnaghan curve optimiza...