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Z. Naturforsch. 2014,
69b, 55 – 61
doi:10.5560/ZNB.2014-3203
In Search for Novel Sn2Co3S2-based Half-metal Ferromagnets
Institut für Anorganische Chemie, Universität Regensburg, Universitätsstr. 31, 93040 Regensburg, Germany
Reprint requests to PD Dr. Richard Weihrich. Fax: 0941/943-4983. E-mail:
richard.weihrich@ur.de
Received July 30, 2013 / published online December 30, 2013
Substitution effects on magnetism of shandite-type compounds have been studied by density functional theory. The decrease of the Fermi level in the novel half-metallic ferromagnet Sn2Co3S2 to higher maxima of the density of states was modeled for substitutions on the Co site by the 3d metals Fe, Mn and Cr due to a rigid band scheme. Spin-polarized energy hyper surfaces and densities of states are calculated for Sn2Co3S2, and experimentally not yet known Sn2Fe3S2, Sn2Mn3S2 and Sn2Cr3S2 with shandite-type structure. The stability of half-metallic ferromagnetic characteristics, Slater-Pauling behavior, and alternative metastable spin states are discussed.
Key words: Half-metallic Ferromagnet, Shandite, Half Anti Perovskite (HAP), DFT