Strain effects to optimize thermoelectric properties of hole-doped La 2NiO4+δ via ab initio calculations

Victor Pardo, Antia S. Botana, Daniel Baldomir

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


Thermoelectric properties of the system La2NiO 4+δ have been recently discussed via ab initio calculations. An optimum hole-doping value was obtained with reasonable thermopower and thermoelectric figure of merit being calculated. Here, a large increase in the thermoelectric performance through lattice strain and the corresponding atomic relaxations is predicted. This increase would be experimentally attainable via growth in thin films of the material on top of different substrates. A small tensile strain would produce large thermoelectric figures of merit at high temperatures, zT ∼ 1 in the range of oxygen excess δ∼0.05-0.10 and in-plane lattice parameter in the range 3.95-4.05 Å. In that relatively wide range of parameters, thermopower values close to 200 μV/K are obtained. The best performance of this compound is expected to occur in the high-temperature limit.

Original languageEnglish (US)
Article number125148
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number12
StatePublished - Mar 29 2013
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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