Electronic Structure and Magnetic Properties of FeRhSn 1 –  x   Z x   ( Z  = Ge, Si, Sb): Ab Initio Study

O. O. Pavlukhina; Павлухина О. О.; V. V. Sokolovskiy; Соколовский В. В.; V. D. Buchelnikov; Бучельников В. Д.

doi:10.31857/S0015323023601149

Electronic Structure and Magnetic Properties of FeRhSn_1 – xZ_x (Z = Ge, Si, Sb): Ab Initio Study

Authors: Pavlukhina O.O.¹, Sokolovskiy V.V.¹, Buchelnikov V.D.¹
Affiliations:
1. Chelyabinsk State University
Issue: Vol 124, No 11 (2023)
Pages: 1102-1107
Section: ЭЛЕКТРИЧЕСКИЕ И МАГНИТНЫЕ СВОЙСТВА
URL: https://ruspoj.com/0015-3230/article/view/663051
DOI: https://doi.org/10.31857/S0015323023601149
EDN: https://elibrary.ru/FTMYER
ID: 663051

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Abstract

Abstract—

Magnetic properties and electronic structure of FeRhSn_1 – xZ_x alloys (x = 0, 0.25, 0.5, 0.75, 1) have been investigated by first-principles methods using the VASP software package. It is shown that for all alloys the γ phase is energetically favorable, except for the FeRhSi alloy, for which the β phase is equilibrium. It is shown that the addition of a fourth element to a three-component alloy leads to a change in the position of the valence zone and conduction zone relative to the Fermi level, which makes it possible to obtain new four-component alloys possessing one hundred percent spin polarization. It is shown that FeRhSn_1 – xGex (x = 0, 0.25, 0.5, 0.75, 1), FeRhSn_1 – xSi_x (x = 0, 0.25, 0.5, 0.75) and FeRhSn_1 – xSb_x (x = 0, 0.25) alloys are half-metallic ferromagnets.

Keywords

Heusler alloys, semimetallic ferromagnets, density functional theory, density of electronic states

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