Strain effects to optimize thermoelectric properties of hole-doped La ₂NiO_4+δ via ab initio calculations

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.