Optical properties of Nb doped SrTiO3 from first principles study

被引：30

作者：

Guo, XG ^{[1
]}

Chen, XS ^{[1
]}

Lu, W ^{[1
]}

机构：

[1] Chinese Acad Sci, Shanghai Inst Tech Phys, Natl Lab Infrared Phys, Shanghai 200083, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2003年 / 126卷 / 08期

关键词：

ferroelectrics; electronic band structure; optical properties;

D O I：

10.1016/S0038-1098(03)00188-1

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic and optical properties of Nb doped SrTiO3 are studied by ab initio linear muffin-tin orbital method in the atomic sphere approximation. The equilibrium lattice constants of SrTi1-xNbxO3 with x = 0.0, 0.25 and 0.5 are found by minimization of the total energy curves. The computated lattice constants are in good agreement with experimental data. Our electronic band calculation shows that the Fermi level of SrTi1-xNbxO3 with x greater than or equal to 0.125 moves into the conduction bands and the system shows metallic behavior. The numerical results indicate that the Nb impurity atoms would lead to the distortion of the band edges. The complex dielectric function of SrTiO3 and Nb doped SrTiO3 are calculated using the random-phase approximation. The doping effect on the optical properties of SrTi1-xNbxO3 is discussed. (C) 2003 Elsevier Science Ltd. All rights reserved.

引用

页码：441 / 446

页数：6

共 26 条

[1] Calculated optical properties of Si,Ge, and GaAs under hydrostatic pressure [J].