Interorbital charge transfers and Fermi-surface deformations in strongly correlated metals: models, BaVS$_3$ and Na$_{x}$CoO$_2$

Details Interorbital charge transfers and Fermi-surface deformations in strongly correlated metals: models, BaVS$_3$ and Na$_{x}$CoO$_2$ Interorbital charge transfers and Fermi-surface deformations in strongly correlated metals: models, BaVS$_3$ and Na$_{x}$CoO$_2$

2005-05-10

arxiv.org/abs/cond-mat/0505241v3

Progress of Theoretical Physics Supplement No.160 (2005) pp. 233-252

Physics

Condensed Matter

Strongly Correlated Electrons

final version

Scientific paper

10.1143/PTPS.160.233

Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to substantial modifications of the actual Fermi surface. Depending in particular on the relative strength of the crystal-field splitting and of the Hund's exchange coupling, correlations may either reinforce orbital polarization or tend to compensate differences in orbital occupancies, as demonstrated by investigating a 2-band Hubbard model in the framework of dynamical mean field theory (DMFT). The physical implications of such interorbital charge transfers are then explored in two case studies: BaVS$_3$ and Na$_x$CoO$_2$. By means of the DMFT in combination with the local density approximation (LDA) to density functional theory (DFT), new insights in the underlying mechanism of the metal-to-insulator transition (MIT) of BaVS$_3$ are obtained. A strong charge redistribution in comparison to LDA calculations, i.e., a depletion of the broader $A_{1g}$ band in favor of the narrower $E_g$ bands just above the MIT is found. In addition, the intriguing problem of determining the Fermi surface in the strongly correlated cobaltate system Na$_{x}$CoO$_2$ is discussed.

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