First-principles investigation of uranium monochalcogenides

Details First-principles investigation of uranium monochalcogenides First-principles investigation of uranium monochalcogenides

2009-12-25

arxiv.org/abs/0912.4969v1

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures

Scientific paper

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.

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