Substitutional and interstitial Fe in hcp Zr, Ti, and Hf: Theory and experiments.

Abstract

Implanted Fe atoms in hcp Zr, Ti, and Hf occupy both substitutional and interstitial lattice sites. In all three systems, substitutional Fe is found to be strongly magnetic, while interstitial Fe is nonmagnetic. First principles calculations for the magnetic properties and the isomer shift have been carried out for substitutional sites (by two independent methods) and for the interstitial sites. The theoretical predictions for both lattice sites are in excellent agreement with the exerimental results.