岩盐结构SrC(111)表面和(111)界面的d~0半金属性

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.

d0 half-metallicity of (111) surface and (111) interface for rocksalt SrC

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 d0 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 d0 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.