Supercell Calculations of Hyperfine Interactions in Transition-Metal Alloys
(English)Manuscript (preprint) (Other academic)
We have performed calculations for the hyperfine field in the disordered Fe0.5Ni0.5 alloy using supercells with up to 864 atoms. The computational scheme is based on exact muffin-tin orbitals and the locally self-consistent Green’s function formalism, which scales linearly with the number of atoms in the supercell. This scheme allows local environment effects, such as chemical and magnetic environment, and short-range order, to be explicitly included. Supercell calculations for Fe-Ni show that while the average fields coincides with that obtained using the coherent potential approximation, there is a significant distribution of the hyperfine fields depending on the local environment. The fields of Fe and Ni show qualitatively different behaviour as a function of the on-site magnetic moment, but scale linearly with the average magnetic moment in the first coordination shell.
IdentifiersURN: urn:nbn:se:liu:diva-78774OAI: oai:DiVA.org:liu-78774DiVA: diva2:535772