Hyperfine Interactions in USb2 Crystal

TL;DR

This paper uses advanced density functional theory calculations to analyze hyperfine interactions at uranium sites in USb2, revealing the influence of magnetic structure and electron hybridization.

Contribution

It provides the first detailed DFT-based analysis of hyperfine interactions in USb2, incorporating LDA+U and relativistic effects to match experimental findings.

Findings

Hyperfine interactions depend on magnetic structure.

5f-electrons hybridize with conduction electrons.

Results agree with experimental data.

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 to 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.