First-principles study of the structural, electronic and optical properties of tetragonal LiIO3
•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. The structural para...
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Published in | Computational materials science Vol. 84; pp. 350 - 354 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
Amsterdam
Elsevier B.V
01.03.2014
Elsevier |
Subjects | |
Online Access | Get full text |
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Summary: | •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.
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 B0′. The energy band structure, density of states, and Mulliken charge population are obtained, which indicates that tetragonal LiIO3 has an indirect band gap of 2.65eV at A–Γ, in the absence of the scissors operation. Furthermore, in order to clarify the mechanism of optical transitions of tetragonal LiIO3, the complex dielectric function ε(ω), refractive index n(ω), extinction coefficient κ(ω), absorption efficient α(ω), reflectivity R(ω) and energy loss function L(ω) are also calculated. |
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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 0927-0256 1879-0801 |
DOI: | 10.1016/j.commatsci.2013.12.025 |