Year: 2012
Type: article
Abstract: Thermoelectric properties of the system La${}_{2}$NiO${}_{4+\ensuremath{\delta}}$ 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 by 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, which has already been shown to increase the electrical conductivity ($\ensuremath{\sigma}$). 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 $\ensuremath{\sigma}$. Films grown with this low-doping concentration will show an optimal relationship between thermopower and $\ensuremath{\sigma}$. 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.
Source: Physical Review B
Authors: Victor Pardo, Antia S. Botana, Daniel Baldomir
Institution: Universidade de Santiago de Compostela
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1497382652