Ab Initio Study of Structural and Optical Properties of SrTi0.5Nb0.5O3

The electronic structure, including band structure, density of states ( DOS) and optical properties of SrTi0.5Nb0.5O3 are calculated from the first principles of plane wave ultra soft pseudo potential technology. The calculated results reveal that due to the electron doping, the Fermi level moves into the conduction bands and the system shows metallic behavior. The optical properties are also discussed in detail.

采用平面波超软赝势技术的第一性原理计算了SrTi₀.₅Nb₀.₅O₃的电子结构，包括能带结构、态密度（DOS）以及光学性质。计算结果表明，由于电子掺杂，费米能级进入导带，体系呈现金属性。还详细讨论了其光学性质。