中国计量大学学报2017，Vol.28Issue(3)：399-403,408,6.DOI:10.3969/j.issn.2096-2835.2017.03.021
新型稀磁半导体母体YCuSO第一性原理计算
First-principle study of the new diluted magnetic semiconductor parent YCuSO
摘要
Abstract
The electronic band structures ,the density of states and optical properties including the dielectric constant ,the reflection coefficient and the absorbance index of the new diluted magnetic semiconductor parent YCuSO were studied by using the CASTEP module in Material Studio based on the first-principles calculation of the density functional theory .It shows that YCuSO is a direct semiconductor with a band gap 1 .22eV .The Fermi surface mainly consists of the electrons from Cu 3d and S 3p .Energy-loss occurs at 80~90nm .The reflectivity spectrum locates at 80~350nm and the absorption spectrum sits at 50~680nm .YCuSO will be probably applied on the ultra-red and far-ultraviolet spectrum scale .All these results will offer a reference for synthsizing and studying the new diluted magnetic semiconductors YCuSO in labs with decoupled charge and spin doping .关键词
母体YCuSO/第一性原理计算/电子结构/光学性质/新型稀磁半导体Key words
parent YCuSO/first-principle caculation/electronic structure/optical property/new diluted magnetic semiconductor分类
数理科学引用本文复制引用
冯山,陈浩泽,李林先,张莉..新型稀磁半导体母体YCuSO第一性原理计算[J].中国计量大学学报,2017,28(3):399-403,408,6.基金项目
国家自然科学基金资助项目(No.61376094). （No.61376094）
