كليدواژه :
FP-LAPW , ساختار الكترونيكي , تيتانات باريوم , FP-LAW , GGA , Perovskite , Electronic structure , فيزيك , DFT , نظريه تابعي چگالي , BaTiO3
چكيده لاتين :
The electronic structure and optical properties in cubic cry stal BaTiO3 are studied using full-potential linearized augmented plane wave (FP-LAPW) method in density functional theory (DFT) with the generalized gradient approximation (GGA) by WIEN2K package. The calculated results of BaTiO3 are in good agreement with other theoretical and experimental results.
