Abstract
In this paper, the structural and magnetic properties of Fe100-xSix alloys (10 ≤ x ≤ 25,0 at. %) were calculated. The structural phase transition temperatures for the crystal structures A2, B2, and D03 were estimated from the geometry optimization. The Curie temperatures were calculated in a molecular-field approximation using the constants of magnetic exchange interaction calculated ab initio. For all the considered concentrations, with the temperature increase, we observed the structural transitions from the ordered cubic phase to a disordered structure, with the intermediate stage of a partially disordered state. The ferromagnet–paramagnet transition was observed for all the compositions, though in various crystal phases.
Highlights
Fe-Si alloys are drawing the interest of both experimentalists and theoreticians due to their possible applications in spintronic, optoelectronic, and thermionic devices [1–4]
We investigated the structural and magnetic phase transitions of Fe100–xSix alloys (10 ≤ x ≤ 25,0 at.%) using ab initio calculations
The total magnetic moment per atom decreases with Si concentration increase, which could be explained by the smaller magnetic moment of Si in comparison with Fe
Summary
Fe-Si alloys are drawing the interest of both experimentalists and theoreticians due to their possible applications in spintronic, optoelectronic, and thermionic devices [1–4]. We investigated the structural and magnetic phase transitions of Fe100–xSix alloys (10 ≤ x ≤ 25,0 at.%) using ab initio calculations. The obtained equilibrium lattice parameters were used to calculate the exchange interaction parameters Jij via SPR-KKR code.
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