Magnetic moments for different local atomic configurations in Fe-Cr alloys

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Abstract
Studies local magnetic moments in binary alloys as a function of alloy concentration. A two-sublattice model accounts also for the antiferromagnetic solutions found in the Cr-rich region. The effect of local atomic configuration is considered and the shift in atomic energy levels due to charge transfer is taken into account. The continued fractions technique is employed for calculations of the Local Green functions. The Coulomb repulsion term is treated in the alloy analogy approximation and the intra-atomic exchange term is treated by the Hartree-Fock approximation. Calculations are performed for parameters corresponding to Fe-Cr alloys. The magnetic moments of Cr and Fe agree with experimental data: ferromagnetic (up to 70 at.% Cr) and antiferromagnetic (above 83 at.% Cr) phases were found. The ferromagnetic moment of Fe decreases linearly against the number of Cr atoms in the vicinity; the rate, however, is concentration dependent. The magnetic moment of Fe in pure chromium is 1.5 mu B and Fe is antiferromagnetically coupled to Cr atoms.