A comparison of spin-density functional calculations for the Knight shift in Mg

Abstract

Spin-density functional theory, in the local spin-density approximation (LSDA) was used to calculate the total Fermi contact contribution Ks, to the Knight shift in solid Mg. The self-consistent spin-polarised Kohn-Sham equations were solved for the spin and number densities by the linear augmented plane wave method in the muffin-tin approximation. For the exchange-correlation energy functional the authors used the recent accurate results of Vosko et al. (1980), Ks was found to consist of the contributions 0.138%, -0.003% and -0.007% due to the Fermi surface, core and valence electrons below the Fermi surface respectively, yielding a total which is 14% larger than the experimental value. The authors compare their results previous LSDA calculations which used an ion-in-jellium model.