科研之友
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摘要
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 x = 1/4,1/2,3/4 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.
- 出版日期2018-8-1
