Magnetic behavior of interstitial Fe impurities in divalent Ca, Sr, and Yb hosts

Abstract

We have used a first-principles real-space approach to investigate the electronic structure and the magnetic behavior of interstitial Fe impurities in divalent Ca, Sr, and Yb hosts. The dependence of the local moment as a function of lattice relaxation around the impurity is obtained and contrasted with that of interstitial Fe in trivalent and tetravalent Zr, Y, Ti, and Sc hosts. The trends obtained for local moment formation at the impurity site are in agreement with experimental time-differential perturbed ␥-ray angular distribution technique observations.