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

A.O. Shorikov; J. Kune\v{s}; V.I. Anisimov

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

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arxiv cond-mat/0610829 v1 pith:EXH7A5NW submitted 2006-10-30 cond-mat.str-el

V.I. Anisimov , A.O. Shorikov , J. Kuneš This is my paper · ORCID

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keywords f-electronsplutoniumactinidescalculationscompletelyfirstitinerantlocalization

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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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