First-principles study of the structural, electronic and optical properties of tetragonal LiIO₃

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• 作者：Gang Yao ; Xinyou An ; Yu Chen ; Yajun Fu ; Zhongqian Jiang ; Yiding Liu
• 关键词：Density-functional theory ; Electronic structure ; Optical properties ; Tetragonal LiIO3
• 刊名：Computational Materials Science
• 出版年：March, 2014
• 年：2014
• 卷：84
• 期：Complete
• 页码：350-354
• 全文大小：1057 K

文摘

The structural parameters, electronic structure, chemical bonding, and optical properties of tetragonal LiIO₃ have been studied using the ab initio pseudopotential density functional method within the generalized gradient approximation. The structural parameters of tetragonal LiIO₃ agree well with the experimental data. Results are given for bulk modulus B and its pressure derivative . The energy band structure, density of states, and Mulliken charge population are obtained, which indicates that tetragonal LiIO₃ has an indirect band gap of 2.65 eV at A-螕, in the absence of the scissors operation. Furthermore, in order to clarify the mechanism of optical transitions of tetragonal LiIO₃, the complex dielectric function 蔚(蠅), refractive index n(蠅), extinction coefficient 魏(蠅), absorption efficient 伪(蠅), reflectivity R(蠅) and energy loss function L(蠅) are also calculated.