几种纤锌矿相半金属铁磁体磁学性能的第一原理研究(英文)  

First-Principles Investigation of Magnetic Properties of Several Wurtzite Half-Metallic Ferromagnets

作　　者：刘俊[1] 张博[2] 陈立[1] 陈培达[1] 董会宁[1] 郑瑞伦[3] 

机构地区：[1]重庆邮电大学数理学院,重庆400065 [2]重庆邮电大学通信学院,重庆400065 [3]西南大学物理科学与技术学院,重庆400715

出　　处：《物理化学学报》2011年第9期2101-2106,共6页Acta Physico-Chimica Sinica

基　　金：supported by the Chongqing Natural Science Foundation,China (CSTC2009BB4083,CSTC2010BB4405);Doctoral Foundationof Chongqing University of Posts and Telecom munications,China (A2008-63)~~

摘　　要：通过基于密度泛函理论的第一原理计算,优化了纤锌矿结构的化合物TmZn15S16(Tm=V,Cr,Mn)的几何结构,并研究了它们的磁学性能.结果表明:TmZn15S16均为典型的半金属铁磁体,它们的超胞磁矩分别为3.0099μB,3.9977μB和5.0092μB;这些磁矩主要来源于被掺入的过渡元素;CrZn15S16的半金属特性比VZn15S16和MnZn15S16更稳定;这些半金属铁磁体的半金属带隙均比较宽,表明它们可能具有较高的居里温度;TmZn15S16中杂质过渡离子的电子结构分别为V:eg2↑t12g↑,Cr:eg2↑t22g↑和Mn:eg2↑t32g↑.By performing first-principles calculations based on the density functional theory we optimized the geometric structures of TmZn15S16 （Tm=V, Cr, Mn） and determined their magnetic properties. TmZn15S16 are typical half-metallic ferromagnets. The supercell magnetic moments of VZn15S16, CrZn15S16, and MnZn15S16 are 3.0099pB, 3.9977pe, and 5.0092pB, respectively, and these arise mainly from the Tm ions. The half-metallicity of CrZn15S16 is more stable than that of VZn15S16, and MnZn15S16. These half-metallic ferromagnets have wide spin gaps. Therefore, high Curie temperatures are possible. The electronic structures of the V, Cr, and Mn ions are V：eg^2↑t2g^1↑,Cr：eg^2↑t2g^1↑andMn：eg^2↑t2g^3↑., respectively.

关 键 词：半金属性 磁学性质 超胞磁矩 居里温度 电子结构 

分 类 号：O482.5[理学—固体物理]