CÁLCULOS DE PRIMEIROS PRINCÍPIOS EM PROPRIEDADES ESTRUTURAIS E ELETRÔNICAS DO CRISTAL CÚBICO DE SrTiO3

Resumo

The electronic structure, energy band structure, total density of states (DOS) and electronic density of perovskite SrTiO3 in the cubic phase are calculated by the using the framework density functional theory (DFT) with the local density and generalized gradient approximation (LDA and GGA) by CASTEP package. The calculated band structure shows a indirect band gap of 1.85 eV at the Γ-R points in the Brillouin zone. I have concluded that the bonding between Sr and TiO2 is mainly ionic and that the TiO2 entities bond covalently, and the results of SrTiO3 are in good agreement with theoretical and experimental results.