Density functional study of half-metallicity and spin polarization in Fe1−xTxS2 with T = Mn,Ni
Alloying effects by Mn and Ni substitution on FeS2 have been studied using density-functional calculations. Standard generalized gradient approximation (GGA) and local hybrid functional have been utilized to account for exchange-correlations. The alloys Fe1−xTxS2 with T = Mn,Ni have been investiga...
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Veröffentlicht in: | Journal of physics. Condensed matter 2018-07, Vol.30 (30) |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | Alloying effects by Mn and Ni substitution on FeS2 have been studied using density-functional calculations. Standard generalized gradient approximation (GGA) and local hybrid functional have been utilized to account for exchange-correlations. The alloys Fe1−xTxS2 with T = Mn,Ni have been investigated for concentrations together with the ground states of the pure compounds. The electronic structure is discussed with the main goal to identify candidates for ferromagnetic half-metals, which are of interest for spintronics applications. Depending on the used calculation framework, interesting candidates have been found at different concentrations. However, at mean concentration of the Mn-doping and low concentration for Ni-doping, both GGA and hybrid functional agree to predict half-metallic character. For the Mn alloys we also note the proximity to a low-spin to high spin transition. |
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ISSN: | 0953-8984 1361-648X |
DOI: | 10.1088/1361-648X/aacc5a |