Electronic structure ofNaCo2O4

Abstract

First principles density functional calculations of the electronic and magnetic properties of the layered oxide ${\mathrm{NaCo}}_{2}{\mathrm{O}}_{4}$ have been performed using the general potential linearized augmented plane wave method. The electronic transport properties are discussed in terms of the calculated paramagnetic band structure. It is found that the thermopower and specific heat data above 10 K are well accounted for with only moderate renormalization in spite of the fact that this is a strongly correlated system characterized by $W\ensuremath{\ll}U.$ Weak instabilities of itinerant magnetic character are found. The low temperature properties $(T$ below 10 K) are discussed in terms of these.