Citation: LIU Jun, ZHANG Bo, CHEN Li, CHEN Pei-Da, DONG Hui-Ning, ZHENG Rui-Lun. First-Principles Investigation of Magnetic Properties of Several Wurtzite Half-Metallic Ferromagnets[J]. Acta Physico-Chimica Sinica, ;2011, 27(09): 2101-2106. doi: 10.3866/PKU.WHXB20110724 shu

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

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 Date: 12 January 2011
Available Online: 30 May 2011
Fund Project: 重庆邮电大学博士启动基金(A2008-63)资助项目 (A2008-63)

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 3.0099μ_B, 3.9977μ_B, and 5.0092μ_B, 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 e_g²↑t_2g¹↑, e_g²↑t_2g²↑, and e_g²↑t_2g³↑, respectively.
- Half-metallicity,
- Magnetic property,
- Supercell magnetic moment,
- Curie temperature,
- Electronic structure
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