Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (09): 2101-2106.doi: 10.3866/PKU.WHXB20110724

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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).

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 eg2t2g1↑, eg2t2g2↑, and eg2t2g3↑, respectively.

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

MSC2000: 

  • O641