Hyperfine interactions in USb2 crystal

Abstract

The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interactions on the magnetic structure in USb2 compound. The investigation were performed applying the so called “band correlated” LDA+U theory self consistently. The self consistent LDA+U calculations were gradually added to the performed generalized gradient approximation (GGA) including scalar relativistic spin-orbit interactions in a second variation scheme. The result, which is in agreement with experiment, shows that the 5f-electrons have the tendency to be hybridized with the conduction electrons in the ferromagnetic uranium planes.

Keywords

• density functional theory
• APW+lo
• hyperfine field
• USb2