Density functional theory calculations on magnetic properties of actinide compounds.
We have performed a detailed analysis of the magnetic (collinear and non-collinear) order and the atomic and electron structures of UO(2), PuO(2) and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT + U). We have shown that the 3-k magnetic structure of UO(2) is the lowest in energy for the Hubbard parameter value of U = 4.6 eV (and J = 0.5 eV) consistent with experiments when Dudarev's formalism is used. In contrast to UO(2), UN and PuO(2) show no trend for a distortion towards rhombohedral structure and, thus, no complex 3-k magnetic structure is to be anticipated in these materials.
Gryaznov
Denis
D
European Commission, Joint Research Centre, Institute for Transuranim Elements, Postfach 2340, Karlsruhe, D-76125, Germany.
Heifets
Eugene
E
Sedmidubsky
David
D