镍掺杂ZnO的半金属铁磁性质和光学性质的研究  

Study of half-metallic ferromagnetism and optical properties of Ni-doped ZnO

作　　者：王宇杰[1] 文黎巍[1] 申江[2] 

机构地区：[1]周口师范学院物理与电子工程系,周口466000 [2]北京科技大学应用物理研究所,北京100083

出　　处：《原子与分子物理学报》2010年第2期327-332,共6页Journal of Atomic and Molecular Physics

基　　金：河南省周口师范学院青年科研基金项目(ZKNUQN200913)

摘　　要：采用基于局域密度泛函理论的第一原理平面波超软膺势法,研究了纯净ZnO和Ni掺杂ZnO后的能带结构、电子态密度以及光学性质,结果表明:Ni掺杂ZnO后存在自旋极化,体系表现出半金属铁磁性质,可以实现自旋极化载流子的注入,并且在可见光区和紫外光区(1.98 eV～5.61 eV)的吸收系数显著提高.Band structure,Density of States and optical properties of pure ZnO and Ni-doped ZnO were calculated and discussed by using the ultrasoft pseudopotential method of first-principals plane wave based on the local density functional theory. The results revealed that the spin-polarization and Half-Me- tallic ferromagnetism exist in Ni-doped ZnO. It is found that the spin-carrier injection is realized and the absorption ability to ultraviolet radiation and visible light （1.98 eV-5.61 eV） is strengthened obviously.

关 键 词：密度泛函理论 第一性原理 Ni掺杂ZnO 铁磁性质 自旋极化 

分 类 号：O47[理学—半导体物理]