Publication at Faculty of Mathematics and Physics |
2010
Abstract
The hyperfine field is an important probe of the magnetism of solids, yet its calculation from the first principles in the compounds of 3d metals proved to be difficult. For iron we circumvent this problem by calculating the spin magnetic moments of the 3d electrons and the valence 4s electrons and express the contact hyperfine field as their linear combination.
After adding the contributions of the on-site interaction of the nuclear spin with the orbital and spin moment of the 3d electrons, the coefficients of the linear combination are calculated by comparison with the hyperfine field experimentally determined in a number of iron compounds. The method brings the theoretical contact fields within 1 T of the values deduced from experiment.