Study of electronic structure property of Nb-doped SrTi03 by density function theory
The effect of Nb doping on the electronic structure and optical properties of SrTiO3 is performed by the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density function theory (DFT) using CASTEP software package. The calculated results reveal that due to the electron doping, the Fermi level moves into conduction bands(CBs) for SrTi1-xNbxO3 with x=0.125 and the system shows n type degenerate semiconductor character. At the same time, the density of states (DOS) moves towards lower energy and the interaction between Nb atom and its nearest neighbor O atom becomes stronger and overlap of electron density between them enhances with increased Nb doping concentration. Especially, the partial density of states (PDOS) of 02p state at the bottom of the CBs changes significantly after Nb doping. The band tail appears at the bottom of the CBs and therefore the optical band gap becomes smaller than that of undoped SrTiO3, implying that the Nb doping effects on the electronic structure nearthe band gap of SrTiO3 cannot be described within the rigid band model.
the density function theory SrTiO3 Nb-doping electronic structure
Yun Jiang-Ni Zhang Zhi-Yong Zhang Fu-Chun
Information science and technology Institution, Northwest University, Xian, 710069, China Information science and technology Institution, Northwest University, Xian, 710069, China;College o
国际会议
杭州
英文
638-647
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）