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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Shorikov, A.O., Medvedeva, J.E., Poteryaev, A.I. et al. Ab initio investigation of uranium monochalcogenides. Jetp Lett. 91, 486–489 (2010). https://doi.org/10.1134/S0021364010090110
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DOI: https://doi.org/10.1134/S0021364010090110