Calculation of electronic structure and density of state for BaTiO3

Iranian Journal of Physics Research

关键词: electronic structure;    BatiO3;    FP-LAPW;    density of state;    GGA;    DFT;   

DOI  :  

来源: DOAJ

【 摘 要 】

The electronic structure, density of state (DOS) and electronic density of state inparaelectric cubic crystal Ba TiO3 are studied using full potential-linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA) by the WIEN2K package. The results show a direct band gap of 1.8 eV at the point in the Brillouin zone. The calculated band structure and density of state of BaTiO3 are in good agreement with theoretical and experimental results.

【 授权许可】

Unknown