First application of the real space linear muffin-tin orbital atomic sphere approximation method for calculating Fermi contact hyperfine fields

Abstract

In this work we apply the recently developed first-principles real space linear muffin-tin orbital atomic sphere approximation (RS-LMTO-ASA) scheme to calculate the hyperfine field for 3d impurities (V, Cr, Mn andFe) in Cu. We obtain the Fermi contact term at the impurities andat four shells of host atoms around the impurities. We compare our results with theoretical values obtained using the KKR-Green-function method andwith NMR measurements. The overall agreement is excellent, confirming the reliability of the RS-LMTO-ASA approach as means of obtaining information on hyperfine fields.