. . "3"^^ . "253309" . "1463-9076" . . "Sedmidubsk\u00FD, David" . "6"^^ . . . . "000282103200053" . "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." . "38" . . "Physical Chemistry Chemical Physics" . "NEUTRON-DIFFRACTION; ELECTRONIC-STRUCTURE; URANIUM NITRIDE; POINT-DEFECTS; UO2; DIOXIDE; ENERGY; DISTORTIONS; SEARCH; OXIDES"@en . . "Density functional theory calculations on magnetic properties of actinide compounds" . "Density functional theory calculations on magnetic properties of actinide compounds"@en . . "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."@en . . "S" . "Gryaznov, Denis" . . . "RIV/60461373:22310/10:00023685!RIV11-MSM-22310___" . . "22310" . . . "Density functional theory calculations on magnetic properties of actinide compounds" . . . . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . . "12" . . . "RIV/60461373:22310/10:00023685" . "Heifets, Eugene" . "Density functional theory calculations on magnetic properties of actinide compounds"@en . "[BC837F51C7BA]" . "1"^^ .