Hyperfine Interaction in USb2 Crystal

TL;DR

This paper uses density functional theory to analyze hyperfine interactions in USb2, revealing the hybridization of 5f-electrons with conduction electrons and how magnetic structure influences nuclear quadrupole interactions.

Contribution

It provides a detailed DFT-based calculation of hyperfine interactions in USb2, highlighting the role of 5f-electron hybridization and magnetic structure effects.

Findings

5f-electrons tend to hybridize with conduction electrons

Hyperfine interactions depend on magnetic structure

DFT calculations match experimental observations

Abstract

The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interaction to the magnetic structure in USb2 compound. The result shows that the 5f-electrons have the tendency to be hybridized with the conduction electrons.