Electronic structure and hyperfine interactions for light actinide impurities in bcc Fe: Spin-polarized relativistic calculations.

Abstract

Fully relativistic spin-polarized calculations of U, Np, and Pu impurities in bcc iron have been carried out and used for the study of the electronic structure and magnetic hyperfine interactions of U, Np, and Pu impurity atoms in bcc Fe. A form of orbital-polarization correction within a one-electron approach is investigated. The results obtained are compared with available experimental data.