We have performed a detailed analysis of the magnetic (collinear and non-collinear) order and the atomic and electron structures of UO2, PuO2 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 UO2 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 UO2, UN and PuO2 show no trend for a distortion towards rhombohedral structure and, thus, no complex 3-k magnetic structure is to be anticipated in these materials.
Revised: January 6, 2011 |
Published: August 16, 2010
Citation
Gryaznov D., E. Heifets, and D. Sedmidubsky. 2010.Density Functional Theory Calculations on Magnetic Properties of Actinide Compounds.Physical Chemistry Chemical Physics. PCCP 12, no. 38:12273-12278. doi:10.1039/C0CP00372G