First-Principles Study of the Structural, Electronic and Optical Properties of Hexagonal LiIO3
YAO Gang1,2, CHEN Yu3, AN Xin-You2, JIANG Zhong-Qian2, CAO Lin-Hong1, WU Wei-Dong1,2, ZHAO Yan2**
1State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010 2Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, CAEP, Mianyang 621900 3College of Science, Inner Mongolia University of Technology, Hohhot 010051
Abstract：The structural parameters, electronic structure, chemical bonding and optical properties of hexagonal LiIO3 are investigated in the framework of density functional theory. The calculated lattice parameters are in agreement with the previous experimental work. The band structure, density of states, and Mulliken charge population are obtained, and indicate that hexagonal LiIO3 has an indirect band gap of 2.81 eV. Furthermore, the optical properties are also calculated and analyzed in detail. It is shown that hexagonal LiIO3 is a promising dielectric material.
. [J]. 中国物理快报, 2013, 30(6): 67101-067101.
YAO Gang, CHEN Yu, AN Xin-You, JIANG Zhong-Qian, CAO Lin-Hong, WU Wei-Dong, ZHAO Yan . First-Principles Study of the Structural, Electronic and Optical Properties of Hexagonal LiIO3. Chin. Phys. Lett., 2013, 30(6): 67101-067101.
2013, Vol. 30 
