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Phase Diagram and Electronic Structure of Praseodymium and Plutonium

TitlePhase Diagram and Electronic Structure of Praseodymium and Plutonium
Publication TypeJournal Article
Year of Publication2015
AuthorsLanata, N, Yao, YX, Wang, CZ, Ho, KM, Kotliar, G
JournalPhysical Review X
Date Published01
Type of ArticleArticle
ISBN Number2160-3308
Accession NumberWOS:000356975000002
Keywordsabsorption branching, alpha-pu, crystal-structure, delta-plutonium, lda plus dmft, mean-field theory, ratio, slave-boson approach, strongly correlated systems, transition-metals, valence

We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4f and 5f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure-contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierls effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.

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