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

• Published in: Computational materials science Vol. 84; pp. 350 - 354
• Main Authors: Yao, Gang, An, Xinyou, Chen, Yu, Fu, Yajun, Jiang, Zhongqian, Liu, Yiding
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.03.2014; Elsevier
• Subjects: Charge; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density; Density-functional theory; Derivatives; Electron density of states and band structure of crystalline solids; Electron states; Electronic structure; Electronics; Exact sciences and technology; Mathematical analysis; Mathematical models; Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity; Optical properties; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Optical transition; Other inorganic compounds; Physics; Tetragonal LiIO3; Tetragonal LiIO3; Density-functional theory; Electronic structure; Optical properties; Band structure; Refractive index; Pseudopotential methods; Optical transition; Absorption coefficients; Tetragonal LiIO; Dielectric function; Chemical bonds; Density functional method; Generalized gradient approximation; Ab initio calculations; Lithium iodates; Bulk modulus
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2013.12.025

•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.