960化工网
Density functional theory calculations on magnetic properties of actinide compounds
Eugene Heifets,David Sedmidubsky
Physical Chemistry Chemical Physics Pub Date : 08/16/2010 00:00:00 , DOI:10.1039/C0CP00372G
Abstract

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.

Graphical abstract: Density functional theory calculations on magnetic properties of actinide compounds
平台客服
平台客服
平台在线客服