Enhanced thermoelectric response of hole-doped La 2NiO 4+δ from ab initio calculations

Victor Pardo, Antia S. Botana, Daniel Baldomir

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


Thermoelectric properties of the system La 2NiO 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 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 (σ). Our calculations show that in the region around La 2NiO 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.

Original languageEnglish (US)
Article number165114
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number16
StatePublished - Oct 10 2012
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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