First-principles investigation of uranium monochalcogenides
A. O. Shorikov, J. E. Medvedeva+, A. I. Poteryaev, V. V. Mazurenko*, V. I. Anisimov
Institute of Metal Physics RAS, 620041 Yekaterinburg GSP-170, Russia
+Department of Physics, Missouri S&T, Rolla, 65409 Missouri, USA
*Theoretical Physics and Applied Mathematic Department, Urals State Technical University, 620002 Yekaterinburg, Russia
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.