Optical Properties and Correlation Effects in NaxCoO2

Details Optical Properties and Correlation Effects in NaxCoO2 Optical Properties and Correlation Effects in NaxCoO2

2004-08-31

arxiv.org/abs/cond-mat/0408696v1

Physics

Condensed Matter

Superconductivity

Scientific paper

10.1103/PhysRevB.71.205103

We have calculated the optical spectra of Na$_{x}$CoO$_2$ for $x$=0.3, 0.5, and 0.7 within the LDA. We compare our results to available experimental data and show that the important features and trends are reproduced well, but there is a nearly uniform shift of peak positions and poor agreement in intensities. We show, through application of a simple model, that these differences can be attributed to overhybridization between Co and O orbitals and spin fluctuations which renormalize the bandwidth. Applying the LDA+U procedure shifts the optical peaks further from their experimental locations, indicating that this method of incorporating correlation effects is ill-suited for the case NaxCoO2.

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