First-principles real-space calculations of Fe impurities in Mo and Nb

We have applied the recently developed first-principles real-space muffin-tin-orbital scheme to study the electronic structure around Fe impurities in bcc Mo and Nb hosts. These local-spin-density calculations give values for the magnetic moment, hyperfine field, and isomer shift at the impurity site, which are in good agreement with experimental results, when available. We note that, in contrast with reported Korringa-Kohn-Rostoker Green’s-function (KKR-GF) results for the same systems, the magnetic behavior at the impurity is well described when the angular momentum of the wave functions is cut off at ${\mathit{l}}_{\max }$=2. Our local impurity moments, calculated using a minimum basis of s, p, and d orbitals, are compatible with those obtained via the KKR-GF formalism, when a cutoff ${\mathit{l}}_{\max }$=3 is used.