Magnetic state and electronic structure of plutonium from ``first principles'' calculations
Strongly Correlated Electrons
2018-11-01 v1
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.
Keywords
Cite
@article{arxiv.cond-mat/0610829,
title = {Magnetic state and electronic structure of plutonium from ``first principles'' calculations},
author = {V. I. Anisimov and A. O. Shorikov and J. Kuneš},
journal= {arXiv preprint arXiv:cond-mat/0610829},
year = {2018}
}
Comments
19 pages, 18 figures, to be published in The Journal of Alloys and Compounds