Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2004-02-04
Physics
Condensed Matter
Strongly Correlated Electrons
9 pages, 9 figures
Scientific paper
10.1103/PhysRevB.69.155110
Increasing experimental and theoretical evidence points towards a dual nature of the 5$f$ electrons in actinide-based strongly correlated metallic compounds, with some 5$f$ electrons being localized and others delocalized. In a recent paper (PRB xxx, 2004), we suggested the interplay of intra-atomic correlations as described by Hund's rules and a weakly anisotropic hopping (hybridization) as a possible mechanism. The purpose of the present work is to provide a first step towards a microscopic description of partial localization in solids by analyzing how well various approximation schemes perform when applied to small clusters. It is found that many aspects of partial localization are described appropriately both by a variational wavefunction of Gutzwiller type and by a treatment which keeps only those interactions which are present in LDA+U calculations. In contrast, the energies and phase diagram calculated within the Hartree Fock approximation show little resemblence with the exact results. Enhancement of hopping anisotropy by Hund's rule correlations are found in all approximations.
Efremov Dmitri V.
Fulde Peter
Hasselmann Nils
Runge Erich
Zwicknagl Gertrud
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