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Paramagnetic properties of Fe-Mn and Fe-V alloys: a DMFT study
Alexander S Belozerov1,2, Vladimir I Anisimov1,2
1Miheev Institute of Metal Physics, Russian Academy of Sciences, 620990 Yekaterinburg, Russia.
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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.
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