原子与分子物理学报2017，Vol.34Issue(6)：1149-1154,6.DOI:10.3969/j.issn.1000-0364.2017.06.026
PrB6电子结构及光学性能的第一性原理研究
First-principles study of electronic and optical performances of PrB6
摘要
Abstract
The electronic structure, spin-projected densities of states and optical properties of the stable PrB6 have been calculated using the first-principle density function theory pseudopotential method. Subsequently, we have investigated solar radiation shielding performance of PrB6 film. It is found that PrB6 is a conductor with per-fect near-infrared absorption/reflectance performance, and the density of state of PrB6 near Fermi level is main-ly dominated by B-2p and Pr-4f levels. Additionally, the theoretical transmittance curve of PrB6 film is hang-ing bells in the visible light region. These characteristics suggest that PrB6 is a perfect solar radiation shielding material with high visible light transmittance. These theoretical studies serve as a reference for the design and ap-plication of optoelectronic material PrB6.关键词
PrB6/第一性原理/电子结构/光学性能Key words
PrB6/First-principles/Electronic structure/Optical performance分类
数理科学引用本文复制引用
肖立华,苏玉长,冉景榆,仇伟,伍剑明,彭平..PrB6电子结构及光学性能的第一性原理研究[J].原子与分子物理学报,2017,34(6):1149-1154,6.基金项目
国家自然科学基金(21361007) （21361007）
贵州省科学技术联合基金重点项目(黔科合LH字[2014]7357号) （黔科合LH字[2014]7357号）
贵州省科学技术基金计划项目(黔科合J字[2014]2086号) （黔科合J字[2014]2086号）
