Magnetic state and electronic structure of plutonium from ``first principles'' calculations
arXiv:cond-mat/0610829 · doi:10.1016/j.jallcom.2006.10.150
Abstract
The goal to describe plutonium phases from ``first principles'' calculation methods is complicated by the problem of 5f-electrons localization. While for early actinides (Th, U,Np) standard DFT (Density Functional Theory) description with itinerant 5f-electrons works well for late actinides (Am, Cm) DFT calculations with completely localized (pseudocore) 5f-electrons give satisfactory results. However plutonium presents a border case of partial localization and both limits (itinerant and completely localized) are not valid. We present a review of the methods used to solve this problem and discuss what could be the reasons for their successes and failures.
19 pages, 18 figures, to be published in The Journal of Alloys and Compounds