First-Principles Investigations of Reference States of Co2CrIn Heusler Alloys

Authors

  • Mikhail Aleksandrovich Zagrebin Chelyabinsk State University, Chelyabinsk; South Ural State University, Chelyabinsk; National University of Science and Technology “MISiS”, Moscow
  • Vladimir Vladimirovich Sokolovskiy Chelyabinsk State University, Chelyabinsk; National University of Science and Technology “MISiS”, Moscow
  • Vasiliy Dmitrievich Buchel'nikov Chelyabinsk State University, Chelyabinsk; National University of Science and Technology “MISiS”, Moscow

DOI:

https://doi.org/10.14529/mmph190108

Keywords:

Heusler alloys, reference states, density of states, exchange parameters

Abstract

In order to identify the reasons for the differences between the available theoretical and experimental values of the total magnetic moment of Co2CrIn Heusler alloy, in this work we studied the effects of various magnetic reference states on the magnetic and electronic properties of the alloys by means of ab initio and Monte Carlo methods. It is shown that the calculated ground state in the L21 phase is ferromagnetic. However, the values for both lattice parameter and magnetic moment calculated for the ferrimagnetic state, where the Cr atoms are ordered antiferromagnetically, are found to be in good agreement with the available experimental data. It is shown that the half-metallic behavior is realized only in the case of the ferromagnetic order. By using the calculated exchange coupling parameters in the Heisenberg Hamiltonian, the temperature dependences of magnetization were simulated.

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Published

2019-02-04

Issue

Vol. 11 No. 1 (2019)

Section

Physics