Structural, electronic, optical and thermodynamic investigations of NaXF 3 (X = Ca and Sr): First-principles calculations

• Main Authors: Benkabou, M.H., Harmel, M., Haddou, A., Yakoubi, Abdelkader, Baki, N., Ahmed, Rashid, Al-Douri, Yarub, Syrotyuk, Stepan V., Khachai, Houari, Khenata, Rabah, Voon, Chun Hong, Johan, Mohd Rafie
• Format: Article
• Published: Elsevier 2018
• Subjects: Q Science (General); QC Physics; TK Electrical engineering. Electronics Nuclear engineering
• Online Access: http://eprints.um.edu.my/22321/; https://doi.org/10.1016/j.cjph.2017.12.008

The structural, electronic and optical properties for fluoro-perovskite NaXF3 (X = Ca and Sr) compounds have calculated by WIEN2k code based on full potential linearized augmented plane wave (FP-LAPW) approach within density functional theory (DFT). To perform the total energy calculations, exchange...