A. O. Shorikov, J. E. Medvedeva, A. I. Poteryaev, V. V. Mazurenko, V. I. Anisimov, “First-principles investigation of uranium monochalcogenides”, Pis'ma v Zh. Èksper. Teoret. Fiz., 2010, Volume 91, Issue 9,Pages <nobr>532

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CONDENSED MATTER

First-principles investigation of uranium monochalcogenides

A. O. Shorikov^a, J. E. Medvedeva^b, A. I. Poteryaev^a, V. V. Mazurenko^c, V. I. Anisimov^a

^a Institute of Metal Physics, Ural Division of the Russian Academy of Sciences
^b Department of Physics, Missouri S&T, Rolla, 65409 Missouri, USA
^c Theoretical Physics and Applied Mathematic Department, Urals State Technical University

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.

Received: 08.04.2010

Language: English