Ab initio investigation of uranium monochalcogenides |
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| Authors: | A O Shorikov J E Medvedeva A I Poteryaev V V Mazurenko and V I Anisimov |
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| Institution: | 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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