First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides： Several Half-metallic Ferromagnets  

几种纤锌矿相硫族和磷族半金属铁磁体磁电性能的第一性原理

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

机构地区：[1]重庆邮电大学数理学院应用物理研究所,重庆400065 [2]西南大学物理科学与技术学院,重庆400715

出　　处：《Chinese Journal of Chemical Physics》2010年第4期397-401,I0001,共6页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the Chongqing Natural Science Foundation （No.CSTC2007BB4391 and No.CSTC2008BB4083） and the Chongqing Science and Technology Foundation （No.kj060515 and No.kj080518）

摘　　要：The geometrical structures of wurtzite CrX （X=As, Sb, O, Se, and Te） were optimized, then their electric and magnetic properties were investigated by the first-principle calculations within the generalized gradient approximation for the exchange-correlation functional based on the density functional theory. These Cr-phosphides and Cr-sulphides were predicted to be half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely 100%. The molecular magnetic moments of Cr-phosphides and Cr-sulphides are 3.00 and 4.00 μB, which arise mainly from Cr-ions, respectively. There is ferromagnetic coupling in both Cr- phosphides and Cr-sulphides. The Curie temperatures of Cr-sulphides and Cr-phosphides are high. The electronic structures of Cr-ions are a1g^2↑↓t1u^4↑↓t1u^1↑↓eg^2↑↓in Cr-phosphides and a1g^2↑↓t1u^4↑↓t1u^1↑t2g^3↑in Cr-sulphides, respectively.

关 键 词：Half-metallic ferromagnet Electric and magnetic property Molecular magnetic moment 

分 类 号：O[理学]