Density functional theory calculations on magnetic properties of actinide compounds

摘要

We have performed a detailed analysis of the magnetic (collinear andnoncollinear) order and atomic and the electron structures of UO2, PuO2 and UNon the basis of density functional theory with the Hubbard electron correlationcorrection (DFT+U). We have shown that the 3-k magnetic structure of UO2 is thelowest 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 toUO2, UN and PuO2 show no trend for a distortion towards rhombohedral structureand, thus, no complex 3-k magnetic structure is to be anticipated in thesematerials.