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Thermoelectric properties of the system La$_2$NiO$_{4+\delta}$ have beenstudied ab initio. Large Seebeck coefficient values are predicted for theparent compound, and to some extent remain in the hole-doped metallic phase,accompanied of an increase in the conductivity. This system, due to its layeredstructure would be a suitable candidate for an improvement of itsthermoelectric figure of merit by nanostructurization in thin films, that hasalready been shown to increase the electrical conductivity ($\sigma$). Ourcalculations show that in the region around La$_2$NiO$_{4.05}$ the system has alarge thermopower at high temperatures and also a substantially increased$\sigma$. Films grown with this low-doping concentration will show an optimalrelationship between thermopower and $\sigma$. This result is obtained forvarious exchange-correlation schemes (correlated, uncorrelated andparameter-free) that we use to analyze the electronic structure of thehole-doped compound.

Enhanced thermoelectric response of hole-doped La$_2$NiO$_{4+\delta}$ by ab initio calculations