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First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides: Several Half-metallic Ferromagnets
Jun Liu*,Pei-da Chen,Li Chen,Hui-ning Dong,Rui-lun Zheng
Author NameAffiliationE-mail
Jun Liu* Institute of Applied Physics, and College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China liujun@cqupt.edu.cn 
Pei-da Chen Institute of Applied Physics, and College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China liujun@cqupt.edu.cn 
Li Chen Institute of Applied Physics, and College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China liujun@cqupt.edu.cn 
Hui-ning Dong Institute of Applied Physics, and College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China liujun@cqupt.edu.cn 
Rui-lun Zheng School of Physical Science and Technology, Southwest University, Chongqing 400715, China liujun@cqupt.edu.cn 
Abstract:
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 ˉrst-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 a21g↑↓t41u↑↓t11u e2g↑in Cr-phosphides and a21g↑↓t41u↑↓t11u↑t32g↑in Cr-sulphides, respectively.
Key words:  Half-metallic ferromagnet, Electric and magnetic property, Molecular magnetic moment
FundProject:
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
刘俊*,陈培达,陈立,董会宁,郑瑞伦
摘要:
采用基于密度泛函理论中的广义梯度近似的第一性原理研究, 优化了纤锌矿结构化合物CrX(X=As、Sb、O、Se和Te)的几何结构, 并详细计算了它们的磁电性能. 结果表明, 这些磷族或硫族化合物在费米面处的自旋极化率均为100%, 分子磁矩分别为整数3.00和4.00 μB; 分子磁矩主要来自于Cr离子; 磷族和硫族化合物中存在亚铁磁性耦合; 它们的居里温度均较高; 磷族和硫族化合物中Cr离子的电子结构分别为a21g↑↓t41u↑↓t11u↑e2g↑和a21g↑↓t41u↑↓t11u↑t32g↑.
关键词:  半金属铁磁体,磁电性能,分子磁矩
DOI:10.1088/1674-0068/23/04/397-401
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