Sb掺杂SrTiO3电子结构的第一性原理计算

计算了Sb掺杂SrTi1-xSbxO3(x=0,0.125,0.25,0.33)体系电子结构,分析了掺杂对SrTiO3晶体的结构、能带、态密度、分波态密度的影响.所有计算都是基于密度泛函理论框架下的第一性原理平面波超软赝势方法.计算结果表明:体系的导电性与掺杂浓度有关,Sb掺杂在母体化合物SrTiO3中引入了大量的传导电子,费米能级进入导带.当Sb掺杂浓度x=0.125时,体系显示金属型导电性.同时,光学带隙展宽,且向低能方向漂移,可作为优良的透明导电薄膜材料.

First-Principle Calculation of the Electronic Structure of Sb-Doped SrTiO3

The electronic structure,including band structure,density of states (DOS),and partial density of states of SrTi1-xSbxO.3 with x=0,0.125,0.25,and 0.33 is calculated from the first principles of plane wave ultra-soft pseudo-potential technology based on density function theory.The calculated results reveal that due to the electron doping,the Fermi level moves into the conduction bands for SrTi1-xSbxO.3 with x=0.125 and the system shows metallic behavior.In addition,the DOS moves towards low energy and the optical band gap is broadened.The wide band gap and the low density of the states in the conduction band result in the transparency of the films.