First-principles investigation of uranium monochalcogenides

A.I. Poteryaev; A.O. Shorikov; J.E. Medvedeva; V.I.Anisimov; V.V. Mazurenko

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First-principles investigation of uranium monochalcogenides

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arxiv 0912.4969 v1 pith:AYK4DGMO submitted 2009-12-25 cond-mat.str-el

A.O. Shorikov , J.E. Medvedeva , A.I. Poteryaev , V.V. Mazurenko , V.I.Anisimov This is my paper

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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.

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