几种纤锌矿相半金属铁磁体磁学性能的第一原理研究

doi:10.3866/PKU.WHXB20110724

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. 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

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 3.0099μ_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.

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

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

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

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