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

Gang Yao,Xinyou An,Yu Chen,Yajun Fu,Zhongqian Jiang,Yiding Liu

Computational Materials Science（2014）

Cited 4|Views2

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Abstract

•The values of B and B0′ are first calculated as 67.402GPa and 4.619.•Tetragonal LiIO3 presents an indirect band gap of 2.65eV (AVB–ΓCB).•The optical properties are calculated and analyzed in details for the first time.•The peaks position distribution of ε2(ω) has been explained.

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Key words

Density-functional theory,Electronic structure,Optical properties,Tetragonal LiIO3

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