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 5f3 was found for all uranium compounds under investigation.
Citation:
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., 91:9 (2010), 532–535; JETP Letters, 91:9 (2010), 486–489