First-principles calculations for interstitial Fe impurities in hcp Sc, Y, Ti, and Zr.

Abstract

We have determined the electronic structure around interstitial Fe impurities in hcp Sc, Y, Ti, and Zr. The self-consistent calculations take lattice relaxation into account and were performed using the recently developed real space linear muffin-tin orbital scheme. This is the first time that such realistic calculations have been performed for isolated interstitial impurities in metals. In agreement with experiments, interstitial Fe was found to be nonmagnetic in these hosts; the calculated isomer shifts on both interstitial and substitutional Fe sites are also in excellent agreement with experiments.