Band structure and optical properties of LiKB₄O₇ single crystal

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• 作者：Smok ; P. ; Seinert ; H. ; Kityk ; I.V. ; Berdowski ; J.
• 关键词：Borate crystals ; Band structure ; Optical spectra ; 71.15.Hx ; 71.20.Ps
• 刊名：Materials Letters
• 出版年：2003
• 期刊代码：59_0167577x
• 类别：ms
• 出版时间：October, 2003
• 卷：57
• 期：28
• 页码：4394-4401
• 文件大小：316 K

摘要

The band structure (BS), electronic charge density distribution and linear optical properties of the LiKB₄O₇ (LKB4) single crystal are calculated using a self-consistent norm-conserving pseudo-potential method within the framework of the local density approximation theory. Dispersion of the imaginary part of dielectric susceptibility as well as of density of states is found. Comparison of the theoretically calculated and the experimentally measured optical and X-ray photoelectron spectra shows a good agreement. The specific of the charge density distribution, band structure dispersion and of the optical spectra originate from two anionic groups, (B₃O₈)⁷⁻ and (B₅O₁₀)⁵⁻ groups, forming infinite spiral chains parallel to the [100] crystallographic direction, which are interconnected by sharing oxygen atoms with (B₅O₁₀)⁵⁻ groups.