First-principles electronic structure calculations were performed for a FeAl42 embedded cluster, representing an Fe impurity in Al. At the equilibrium positions of the Al first neighbors around Fe, obtained by total energy minimization, it was found that the impurity is nonmagnetic. This result is consistent with experimental observations and renders unnecessary a microscopic description based on spin fluctuations.
ASJC Scopus subject areas
- Physics and Astronomy(all)