The Fermi contact contribution to the Knight shift in Be from self-consistent spin-polarized calculations

Abstract

The linear augmented plane wave method in the muffin-tin approximation was used to perform self-consistent spin-polarized calculations of the electron number density n(r) and spin (magnetic moment) density m(r) in metallic Be, within the framework of the spin density functional formalism. For the exchange-correlation functional we used the recent accurate results of Vosko et al. in the local spin density approximation. The Fermi contact contribution to the Knight shift is proportional to the sum of three spin densities (evaluated at the nucleus) arising from (i) the valence electrons at the Fermi surface, (ii) the core electrons, and (iii) the valence electrons below the Fermi surface. We find a 90% cancellation between (i) and (ii) which greatly magnifies the significance of the relatively small effect (iii). Although our contact term is still positive in sign, its magnitude is nearly one-fourth of the previous smallest first principles result and thus requires a smaller orbital diamagnetic contribution than previously invoked to explain the negative experimental value of the Knight shift.