Physics of the Solid State
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Magnetic properties of Fe-Ge with low atomic content of Ge: First-principles modeling
Zagrebin M.A.
1,2, Markovich I.A.2, Matyunina M.V.
1, Pavlukhina O.O.
1
1Chelyabinsk State University, Chelyabinsk, Russia
2South Ural State University (National Research University), Chelyabinsk, Russia
2South Ural State University (National Research University), Chelyabinsk, Russia
Email: miczag@mail.ru, 57197757631, pavluhinaoo@mail.ru
In this paper, the magnetic properties of the disordered A2 phase of Fe100-xGex alloys were studied using methods of density functional theory. The distribution of the magnetic exchange interaction parameters Jij obtained in the study exhibits nonlinear behavior. The strongest ferromagnetic interaction in the first coordination sphere is ~23.3 meV. In the third and fourth coordination spheres, an antiferromagnetic exchange interaction is observed, reaching a value of ~-2.5 meV. The magnetic transition temperatures, calculated using the Mean-field approximation based on the experimental values of a and the parameters a0 calculated within the framework of density functional theory, indicate the presence of a concentration range of 4≤ x≤ 8 at.%, in which TC increases. The cross-section of the calculated Curie temperature distribution shows that for the studied Fe-Ge alloys with lattice parameters less than 2.74 Angstrem and greater than 2.94 Angstrem it is possible to construct a dependence TC(x) that is in quality agreement with the experimental one. Keywords: Fe-Ge alloys, density functional theory, exchange interaction, Curie temperature.
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