Paramagnetic properties of Fe-Mn and Fe-V alloys: A DMFT study

Alexander S. Belozerov, Vladimir I. Anisimov

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

We calculate magnetic susceptibility of paramagnetic bcc Fe-Mn and Fe-V alloys by two different approaches. The first approach employs the coherent potential approximation (CPA) combined with the dynamical mean-field theory (DMFT). The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. In the second approach, we construct supercells modeling the binary alloys and study them using DMFT. Both approaches lead to a qualitative agreement with experimental data. In particular, the decrease of Curie temperature with Mn content and a maximum at about 10 at.% V are well described in units of the Curie temperature of pure iron. In contrast to the Mn impurities, the V ones are found to be antiferromagnetically coupled to Fe atoms. Our calculations for the two-band Anderson-Hubbard model indicate that the antiferromagnetic coupling is responsible for a maximum in the concentration dependence of Curie temperature in Fe-V alloys.

Original languageEnglish
Article number345601
JournalJournal of Physics Condensed Matter
Volume28
Issue number34
DOIs
Publication statusPublished - 29 Jun 2016
Externally publishedYes

Keywords

  • correlated electrons
  • disordered systems
  • DMFT

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