Electronic structure and magnetic properties of 3d impurities in antiferromagneticCr

Abstract

Using the full-potential linearized augmented plane wave (FLAPW) method based on thedensity function theory (DFT) we have performed ab initio calculations of magneticproperties for dilute Cr–X alloys with 3d transition metals. We present here ourresults for the density of states, local magnetic moments and hyperfine fields. Theparamagnetic local density of states (LDOS) analyzed with the Stoner modelsuggests the occurrence of local moments for Mn, Fe, Co and Ni consistent withresults obtained from spin polarized calculations. In addition, we find a largemagnetic moment for the non-magnetic V atom in Cr. The impurity moments of Sc,Ti, V and Mn are found to be antiparallel with respect to the near neighborCr moment while, they show ferromagnetic coupling for Fe, Co, and Ni. Theobserved sign change for the exchange coupling is also reflected in our calculatedhyperfine field results. The trend observed for the variation of the impurity momentand hyperfine fields of 3d impurities in antiferromagnetic Cr show remarkablesimilarity with the results reported for ferromagnetic Fe, Co and Ni hosts. Theresults presented here would be helpful for a common understanding of localmagnetic properties of transition metal impurities in ferro and antiferromagnetichosts.