First-principles investigation of uranium monochalcogenides
arXiv:0912.4969 · doi:10.1134/S0021364010090110
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 was found for all uranium compounds under investigation.
4 pages, 3 figures