物理化学学报 >> 2011, Vol. 27 >> Issue (09): 2101-2106.doi: 10.3866/PKU.WHXB20110724

理论与计算化学 上一篇    下一篇

几种纤锌矿相半金属铁磁体磁学性能的第一原理研究

刘俊1, 张博2, 陈立1, 陈培达1, 董会宁1, 郑瑞伦3   

  1. 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
  • 收稿日期:2011-01-12 修回日期:2011-03-29 发布日期:2011-08-26
  • 通讯作者: 刘俊 E-mail:liujun@cqupt.edu.cn; phyv51@nus.edu.sg
  • 基金资助:

    重庆市自然科学基金（CSTC2010BB4405, CSTC2009BB4083)和重庆邮电大学博士启动基金(A2008-63)资助项目

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

LIU Jun1, ZHANG Bo2, CHEN Li1, CHEN Pei-Da1, DONG Hui-Ning1, ZHENG Rui-Lun3   

  1. 1. College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China;
    2. College of Communications and Information Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China;
    3. School of Physical Science and Technology, Southwest University, Chongqing 400715, P. R. China
  • Received:2011-01-12 Revised:2011-03-29 Published:2011-08-26
  • Contact: LIU Jun E-mail:liujun@cqupt.edu.cn; phyv51@nus.edu.sg
  • Supported by:

    The project was supported by the Chongqing Natural Science Foundation, China (CSTC2009BB4083, CSTC2010BB4405), and Doctoral Foundation of Chongqing University of Posts and Telecommunications, China (A2008-63).

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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↑t2g1↑, Cr: eg2↑t2g2↑和Mn: eg2↑t2g3↑.

关键词: 半金属性, 磁学性质, 超胞磁矩, 居里温度, 电子结构

Abstract: 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 3.0099μB, 3.9977μB, and 5.0092μB, 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 eg2↑t2g1↑, eg2↑t2g2↑, and eg2↑t2g3↑, respectively.

Key words: Half-metallicity, Magnetic property, Supercell magnetic moment, Curie temperature, Electronic structure