Full Potential Linearized Augmented Plane Wave Calculations of Structural and Optoelectronic Properties of KCdF3

Madan Lal, Shikha Kapila

Abstract: A theoretical study of structural and optoelectronic properties of ternary oxides such as KCdF3 are investigated through the full potential linearized augmented plane wave (FP-LAPW) method in the density functional theory. The KohnSham equations are solved by applying the full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation effects are included through the local density approximation (LDA), generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) exchange potential. The calculated lattice constant is in good agreement with the experimental result. The calculation of band structure and density of states shows that these compounds have indirect energy band gap (M-) with a mixed ionic and covalent bonding. Calculations of the optical spectra, viz. , the real and imaginary parts of dielectric function, optical reflectivity, photoconductivity and refractive index are performed

Keywords: Optical properties, Band gap, FP-LAPW, Perovskites