Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2006-10-30
Physics
Condensed Matter
Strongly Correlated Electrons
19 pages, 18 figures, to be published in The Journal of Alloys and Compounds
Scientific paper
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.
Anisimov Vladimir I.
Kunes Jan
~Shorikov ~O. A.
No associations
LandOfFree
Magnetic state and electronic structure of plutonium from ``first principles'' calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Magnetic state and electronic structure of plutonium from ``first principles'' calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Magnetic state and electronic structure of plutonium from ``first principles'' calculations will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-230192