Ab initio investigation of uranium monochalcogenides |
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| Authors: | A. O. Shorikov J. E. Medvedeva A. I. Poteryaev V. V. Mazurenko V. I. Anisimov |
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| Affiliation: | 1.Institute of Metal Physics,Russian Academy of Sciences,Yekaterinburg,Russia;2.Department of Physics,Missouri S & T,Rolla,USA;3.Department of Theoretical Physics and Applied Mathematic,Ural State Technical University,Yekaterinburg,Russia |
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| Abstract: | ![]()
We present ab initio investigation of the electronic structure and magnetic properties of uranium monochal-cogenides: US, USe, UTe. The calculations were performed by using the 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 5f 3 was found for all uranium compounds under investigation. |
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