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arXiv · 1209.1245

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

Victor Pardo·Antia S. Botana·Daniel Baldomir
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Abstract

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

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Victor Pardo, Antia S. Botana, Daniel Baldomir. 2012-09-06. Enhanced thermoelectric response of hole-doped La$_2$NiO$_{4+\delta}$ by ab initio calculations. https://doi.org/10.1103/physrevb.86.165114

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