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VOLUME 93 (2011) | ISSUE 2 | PAGE 83
Role of electronic correlations in the Fermi surface formation of NaxCoO2
Abstract
Band structure of metallic sodium cobaltate NaxCO2 (x=0.33, 0.48, 0.61 0.72) has been investigated by local density approximation+Hubbard U (LDA+U) method and within Gutzwiller approximation for the Co-t2g manifold. Correlation effects being taken into account results in suppression of the e'g hole pockets at the Fermi surface in agreement with recent angle-resolved photo-emission spectroscopy (ARPES) experiments. In the Gutzwiller approximation the bilayer splitting is significantly reduced due to the correlation effects. The formation of high spin (HS) state in Co d-shell was shown to be very improbable.