岩盐结构SrC(111)表面和(111)界面的d^0半金属性

d^0 half-metallicity of (111) surface and (111) interface for rocksalt SrC

利用第一性原理方法,本文研究了岩盐结构的SrC块材、(111)表面和(111)界面的电子结构和磁性.块材的SrC被证实是一个良好的d^0半金属铁磁体.计算结果显示(111)方向的C表面和Sr表面都保持了块材的半金属性.对于(111)方向四个可能的界面,态密度的计算显示C-Pb界面呈现半金属特性.本文对岩盐结构SrC块材、(111)表面和(111)界面半金属性的研究结果,将为高性能自旋电子器件的实际应用提供一定的理论指导.

First-principles calculations are employed to study the electronic structure and magnetism of bulk,(111)surfaces and(111)interfaces for rocksalt SrC.It is confirmed that bulk SrC with rosksalt structure is a well d^0 half-metallic ferromagnet.The calculated results indicate that both C-surface and Sr-surface in(111)direction preserve the half-metallic characteristic of bulk system.For the four possible(111)interfaces of rocksalt SrC with semiconductor PbS,it is shown from the calculations on the density of states that this kind of half-metallicity still exists in C-Pb interface while it is lost in other three ones.The obtained results on d^0 half-metallicity of(111)surfaces and(111)interfaces for rocksalt SrC would stimulate theoretical and experimental efforts toward the practical applications of spintronic devices with superior performance.