First-principles investigation of uranium monochalcogenides

TL;DR

This study uses advanced first-principles calculations to analyze the electronic and magnetic properties of uranium monochalcogenides, revealing their electronic configuration and magnetic axes in agreement with experiments.

Contribution

It introduces a LDA+U+SO computational approach for uranium compounds, accounting for Coulomb and spin-orbit interactions in a rotationally invariant manner.

Findings

Calculated easy axes match experimental data.

Electronic configuration 5f^3 identified for all compounds.

Discussed the choice of Coulomb interaction value.

Abstract

We present first-principles investigation of the electronic structure and magnetic properties of uranium monochalcogenides: US, USe, UTe. The calculations were performed by using recently developed LDA+U+SO method in which both Coulomb and spin-orbit interactions have been taken into account in rotationally invariant form. We discuss the problem of choice of the Coulomb interaction value. The calculated [111] easy axes agree with those experimentally observed. The electronic configuration 5$f^3$ was found for all uranium compounds under investigation.