摘要
The structural parameters,electronic structure,chemical bonding and optical properties of hexagonal LiIO_(3) 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 LiIO_(3) 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 LiIO_(3) is a promising dielectric material.
作者
YAO Gang
CHEN Yu
AN Xin-You
JIANG Zhong-Qian
CAO Lin-Hong
WU Wei-Dong
ZHAO Yan
姚钢;陈余;安辛友;姜中钱;曹林洪;吴卫东;赵妍(State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials,School of Materials Science and Engineering,Southwest University of Science and Technology,Mianyang 621010;Science and Technology on Plasma Physics Laboratory,Research Center of Laser Fusion,CAEP,Mianyang 621900;College of Science,Inner Mongolia University of Technology,Hohhot 010051)
