Density functional theory calculations on magnetic properties of actinide compounds

Abstract:

We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the 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.

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https://arxiv.org/ftp/arxiv/papers/1005/1005.5369.pdf