Density functional study of half-metallicity and spin polarization in Fe1−xTxS2 with T  =  Mn, Ni. (2nd July 2018)

• Record Type: Journal Article
• Authors: Houari, Abdesalem; Blöchl, Peter E
• Is Part Of: Journal of physics. Volume 30:Number 30(2018)
• Publication Date: 2018-07-02
• Subjects: spintronics -- half-metals -- DFT -- hybrid fucntional -- DMS; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aacc5a
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: 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− x T x S2 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.