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Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO2

TitleSlave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO2
Publication TypeJournal Article
Year of Publication2017
AuthorsLanata, N, Yao, YX, Deng, XY, Dobrosavljevic, V, Kotliar, G
JournalPhysical Review Letters
Volume118
Pagination126401
Date Published03
Type of ArticleArticle
ISBN Number0031-9007
Accession NumberWOS:000397804300012
Keywordselectronic-structure, model, mott transition, physics, saddle-point, spectra, strongly correlated systems
Abstract

We derive an exact operatorial reformulation of the rotational invariant slave boson method, and we apply it to describe the orbital differentiation in strongly correlated electron systems starting from first principles. The approach enables us to treat strong electron correlations, spin-orbit coupling, and crystal field splittings on the same footing by exploiting the gauge invariance of the mean-field equations. We apply our theory to the archetypical nuclear fuel UO2 and show that the ground state of this system displays a pronounced orbital differentiation within the 5f manifold, with Mott-localized Gamma(8) and extended Gamma(7) electrons.

DOI10.1103/PhysRevLett.118.126401
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Alternate JournalPhys. Rev. Lett.