DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)
Physics Department, Djillali Liabes University of Sidi Bel-Abbes, Algeria
Physics Department, Djillali Liabes University of Sidi Bel-Abbes, Algeria
Applied Materials Laboratory, Electronics Department, Djillali Liabes University of Sidi Bel-Abbes, Algeria
Physics Department, Djillali Liabes University of Sidi Bel-Abbes, Algeria
Physics Department, Djillali Liabes University of Sidi Bel-Abbes, Algeria
Laboratoire de Physique Quantique et de Modélisation Mathématique de la matière (LPQ3M), Université de Mascara, 29000 Mascara, Algeria
Physics Department, Djillali Liabes University of Sidi Bel-Abbes, Algeria
Physics Department, Djillali Liabes University of Sidi Bel-Abbes, Algeria
Applied Materials Laboratory, Electronics Department, Djillali Liabes University of Sidi Bel-Abbes, Algeria
Modeling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algeria
Department of Physics, Faculty of Sciences, Gazi University, Turkey
Department of Physics and Astronomy, Faculty of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia
Department of Physics, Faculty of Education, Yüzüncü Yíl University, 65080, Van, Turkey
Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.
