The optical and electronic density of states (DOS) and elastic and structural properties of crystalline perovskites KSrX3 (X = Cl and F) are examined using the full potential linearized augmented plane wave (FP-LAPW) technique in the context of the Perdew, Burke and Ernzerhof’s (PBE) generalized gradient approximation (GGA), the local density approximation (LDA) and the modified Becke-Johnson exchange potential (mBJ-GGA), while the structural properties of the KSrX3 are calculated using LDA, GGA and Wu-Cohen (WC) functionals. Our findings are that the KSrF3 compound has a direct energy band gap (Eg) at (C–C) with 5.54 eV, 5.42 eV, and 10.35 eV using PBE-GGA, LDA and mBJ-GGA approximations, respectively. The KSrCl3 compound also has an indirect energy band gap (M–C) with 4.45 eV, 4.3 eV, and 7.88 eV, as discovered using PBE-GGA, LDA and mBJ-GGA approximations, respectively. The coefficient of extinction, index of refraction, dielectric function and the fountains of apex of the optical spectra are examined with regard to the computed electronic structure.

Title

Journal of Electronic Materials

Publisher

SPRINGER

Publisher Country

United States of America

Indexing

Thomson Reuters

Impact Factor

1.579

Publication Type

Prtinted only

Volume

46

Year

2018

Pages

10