Abstract
We performed first-principles calculations on molecular clusters with the discrete variational method, in the spin-polarized case, to study the magnetic properties of Fe–Rh alloys. In ordered FeRh, our results showed a nearly constant local moment for both iron and rhodium atoms, in the ferromagnetic phase, for a wide range of lattice spacings. By shrinking the lattice, one observes the collapse of the magnetic moment for Fe and Rh atoms, in both ferromagnetic and antiferromagnetic phases. Our results showed a strong dependence of the hyperfine magnetic field at the iron sites on the atomic configurations in their neighborhood. A loss of magnetic coupling is expected by adding Rh atoms in the immediate vicinity of the iron sites.
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