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
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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.
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