CrSe/ZnSe超晶格的半金属性的第一性原理研究

First-principles Study on the Half-metallicity of CrSe/ZnSe Superlattice

二元闪锌矿结构半金属合金CrSe和半导体ZnSe晶格匹配好,可以形成CrSe/ZnSe的超晶格结构。主要运用第一性原理方法,计算研究了超晶格结构CrSe/ZnSe(001)的电子结构和磁性,研究结果发现CrSe/ZnSe超晶格具有很好的半金属性,其半金属隙比相应块材CrSe的半金属隙略小。

The Binary zinc-blende half-metallic alloy CrSe can be lattice-matched semi-conductor ZnSe, they can form CrSe/ZnSe superlattice structure. Based on a first principles method, the electronic structure and magnetism of CrSe/ZnSe （001） superlattice were calculated. The results inferred that CrSe/ZnSe （001） superlattice has good half- metallicity, and its half-metalic gap is a little smaller than the bulk CrSe.