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

作　　者：韩红培[1] 冯团辉[1] 张春丽[1] 李明[1] 冯志波[1] 姚凯伦[2] HAN Hong-Pei;FENH Tuan-Hui;ZHANG Chun-Li;LI Ming;FENG Zhi-Bo;YAO Kai-Lun(School of Electric and Mechatronics Engineering,Xuchang University,Xuchang 461000,China;School of Physics and Wuhan National High Magnetic Field Center,Huazhong University of Science and Technology,Wuhan 430074,China)

机构地区：[1]许昌学院电气(机电)工程学院,许昌461000 [2]华中科技大学物理学院和国家强磁场中心,武汉430074

出　　处：《原子与分子物理学报》2019年第4期661-667,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(U1504110,11504316);河南省自然科学基金(162300410237,182300410199);河南省科技发展计划(172102210470,182102210509)

摘　　要：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.

关 键 词：半金属性 表面和界面 自旋电子器件 第一性原理 

分 类 号：O469[理学—凝聚态物理]