原子与分子物理学报Issue(6)：1097-1104,8.DOI:10.3969/j.issn.1000-0364.2015.12.031
高压下LiNbO3晶体电子结构与光学性质的第一性原理研究
First-principles studies electronic structures and optical properties of LiNbO3 under high pressure
摘要
Abstract
The effects of the external pressure on the density of states, band structure, charge density and optical properties of lithium niobate are investigated with the plane wave psuedopetential method based on the first-principles density functional theory. It is found that the top of the valence band is mainly determined by the or-bital electrons of O-2p and Nb-4d, and the band gap presents a linear increased trend with the increasing ex-ternal pressure. Moreover, the refractive index, the reflectivity, absorption function, the energy loss function and the conductivity of optical properties of the lithium niobate crystal are calculated by the complex dielectric func-tion under different pressures. The results show that when the external pressure is greater than 10 GPa, the static refractive index remains constant, and the variation ranges of the reflectivity rate, the absorption function and the conductivity rate are widened with the increasing external pressure. The peaks of energy loss function exhibit blue shift with the increasing external pressure. Our results show that the electronic structures and optical properties of LiNbO3 can be effectively modulated by changing external high pressure, which provides a useful theoretical basis for the further application of the lithium niobate crystal under high pressure.关键词
第一性原理/电子结构/光学性质Key words
First-principles/Electronic structure/Optical properties分类
数理科学引用本文复制引用
邵栋元,程南璞,陈志谦,惠群..高压下LiNbO3晶体电子结构与光学性质的第一性原理研究[J].原子与分子物理学报,2015,(6):1097-1104,8.基金项目
国家自然科学基金(51171156) （51171156）
西南大学博士基金(SWUB2007018) （SWUB2007018）
