1ST-PRINCIPLES CALCULATIONS FOR INTERSTITIAL FE IMPURITIES IN HCP SC,Y, TI, AND ZR

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