Density functional theory calculations on magnetic properties of actinide compounds

Details Density functional theory calculations on magnetic properties of actinide compounds Density functional theory calculations on magnetic properties of actinide compounds

2010-05-28

arxiv.org/abs/1005.5369v1

Physics

Condensed Matter

Materials Science

5 pages, 3 figures 1 table, submitted to Phys. Chem. Chem. Phys

Scientific paper

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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