First-principles investigation of uranium monochalcogenides

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 rota...

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Bibliographic Details
Published in:arXiv.org 2009-12
Main Authors: Shorikov, A O, Medvedeva, J E, Poteryaev, A I, Mazurenko, V V, Anisimov, V I
Format: Article
Language:English
Subjects:
Electronic structure
First principles
Magnetic properties
Mathematical analysis
Spin-orbit interactions
Uranium
Uranium compounds
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.0912.4969