Electronic Structure and Properties of the Ground State of Fe–Pt Based Alloys

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

doi:10.31857/S0033849423040101

Electronic Structure and Properties of the Ground State of Fe–Pt Based Alloys

Authors: Pavlukhina O.O.¹, Sokolovskiy V.V.¹, Buchelnikov V.D.¹
Affiliations:
1. Chelyabinsk State University
Issue: Vol 68, No 4 (2023)
Pages: 378-383
Section: К 90-ЛЕТИЮ ВЛАДИМИРА ГРИГОРЬЕВИЧА ШАВРОВА
URL: https://rjsvd.com/0033-8494/article/view/650552
DOI: https://doi.org/10.31857/S0033849423040101
EDN: https://elibrary.ru/PFYBCF
ID: 650552

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Abstract

The properties of the ground state and the electronic structure of Fe2PtZ (Z = Ga, In, Ge, Si, Sn, Al) and FeRh1 – xPtx in the framework of the density functional theory implemented in the VASP software package alloys have been studied. Densities of electronic states for Fe2PtZ and FePt are obtained. It is shown that in Fe2PtIn and FePt high values of spin polarization are observed. It has been found that with increasing platinum concentration, the staggered antiferromagnetic spin configuration becomes unstable, and in the concentration range above 0.625, the antiferromagnetic configuration with layer-by-layer alternation of magnetic moment directions becomes advantageous. It was found that with a further increase in the platinum concentration, a ferromagnetic phase is observed.

Keywords

density functional theory, antiferromagnetic spin configuration, ferromagnetic phase

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