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Magnetic state and electronic structure of plutonium from ``first principles'' calculations

V. I. Anisimov·A. O. Shorikov·J. Kuneš
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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.

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V. I. Anisimov, A. O. Shorikov, J. Kuneš. 2006-10-30. Magnetic state and electronic structure of plutonium from ``first principles'' calculations. https://doi.org/10.1016/j.jallcom.2006.10.150

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