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

Victor Pardo; Antia S. Botana; Daniel Baldomir

doi:10.1103/PhysRevB.86.165114

paper

Enhanced thermoelectric response of hole-doped La $_{2}$ NiO $_{4 + δ}$ by ab initio calculations

arXiv:1209.1245 · doi:10.1103/PhysRevB.86.165114

Abstract

Thermoelectric properties of the system La $_{2}$ NiO $_{4 + δ}$ 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 ( $σ$ ). 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 $σ$ . Films grown with this low-doping concentration will show an optimal relationship between thermopower and $σ$ . 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.

10 pages, 6 figures

Enhanced thermoelectric response of hole-doped La $_{2}$ NiO $_{4 + δ}$ by ab initio calculations

Abstract

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Enhanced thermoelectric response of hole-doped La2​NiO4+δ​ by ab initio calculations

Abstract

References in corpus (8)

Cited by in corpus (3)

Enhanced thermoelectric response of hole-doped La $_{2}$ NiO $_{4 + δ}$ by ab initio calculations