赝二元合金Fe_xMn_(1-x)Si的磁相变和半金属磁体特性的第一性原理研究  

First-Principles Investigation of Magnetic Phase Transition and Half-Metal Properties of Fe_xMn_(1-x)Si

作　　者：姚建国[1] 

机构地区：[1]湖北汽车工业学院理学部,湖北十堰442002

出　　处：《湖北汽车工业学院学报》2004年第3期68-70,77,共4页Journal of Hubei University Of Automotive Technology

摘　　要：用第一性原理研究了赝二元合金半金属磁体的电子结构和磁性质,定量地计算了态密度、离子的磁矩和能隙,定量计算的结果与实验基本一致。还给出了赝二元合金Fe_xMn_(1-x)Si从半导体到金属磁体相变的理论解释。更为重要的是:从具体的数值计算发现Fe0..5Mn0.5Si具有半金属磁体特性。First-principles calculations have been performed to study the electronic structure and magnetic properties of FexMn1-xSi. The density of states, band structure and the spin magnetic moment were calculated. The calculated results are in good agreement with the experiments. The explanation on the mechanism from an insulator to a metallic magnet was given. It is found that Fe0.5Mn0.5Si is of magnet characteristics of a half-metal.

关 键 词：第一性原理 半金属磁体 态密度 轨道杂化 

分 类 号：O482.54[一般工业技术—材料科学与工程]