First-principle study of electronic band structure and optical properties of strontium zirconate

被引：0

作者：

Tang, Chunhong ^{[1
]}

Zhu, Xiaoyan ^{[2
,3
]}

Cai, Mengqiu ^{[4
]}

机构：

[1] Department of Basic Course, Nanjing Institute of Technology, Nanjing 211167, China

[2] National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Science, Shanghai 200083, China

[3] School of Physical Science and Technology, Suzhou University, Suzhou 215006, China

[4] Department of Applied Physics, Hunan University, Changsha 410082, China

来源：

Nanjing Hangkong Hangtian Daxue Xuebao/Journal of Nanjing University of Aeronautics and Astronautics | 2007年 / 39卷 / 02期

关键词：

Absorption spectra - Approximation theory - Band structure - Electronic structure - Optical conductivity - Optical constants - Optical properties - Refractive index - Strontium;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Electronic structure and optical properties in the core-leave spectra of strontium zirconate are studied by the first-principle under scissor approximation. The direct-and indirect-band gaps are equal to 3.53 and 3.80 eV, respectively. The complex dielectric function and optical constants, such as optical conductivity spectra, absorption coefficient, refractive index, extinction coefficient, energy-loss spectrum and reflectivity, are calculated. Distinct interband transitions are observed around 8.45 and 12.27 eV corresponding O 2p&rarrZr 4d T2g and O 2p&rarrZr 4d Eg transitions. Calculational results are in good agreement with experimental results.

引用

页码：273 / 276