Local moment formation at interstitial impurity sites in metals

摘要: We have calculated the electronic structure and related properties around an interstitial impurity in several metallic hosts. This was done using real-space linear muffin tin orbital scheme (RS-LMTO-ASA), a first-principles, self-consistent approach implemented directly real space. show that Fe does not develop local moment trivalent tetravalent Sc, Y, Ti Zr In divalent Ba, Ca, Sr Yb we find appearance of is extremely dependent on nearest neighbor relaxation, while alkali metals such as K, expect to be magnetic. these trends can qualitatively understood simple ideas based Wolff model Stoner criterium. also consider impurities Gd, magnetic host. unusually large induced at site discuss origin this effect. Finally, compare our results with TDPAD beam Mossbauer experiments systems.