Strain effects to optimize the thermoelectric properties of hole-doped La${}_2$NiO${}_{4+\delta }$ via ab initio calculations

Abstract

Thermoelectric properties of the system La${}_2$NiO${}_{4+\delta }$ have been recently discussed [Phys. Rev. B 86, 165114 (2012)] 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, $zT$ $\sim$ 1 in the range of oxygen excess $\delta$ $\sim$ 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 $\mu$V/K are obtained. The best performance of this compound is expected to occur in the high temperature limit.

9 pages, 4 figures

References in corpus (6)

• BoltzTraP. A code for calculating band-structure dependent quantities
• First Principles Investigations of the Atomic, Electronic, and Thermoelectric Properties of Equilibrium and Strained Bi2Se3 & Bi2Te3, with van der Waals Interactions
• Thermoelectric properties of AgGaTe${}_2$ and related chalcopyrite structure materials
• Electronic structure of CrN: A comparison between different exchange correlation potentials
• An ab-initio evaluation of the local effective interactions in the superconducting compound $Na\_0.35CoO\_2-1.3H\_2O$
• Enhanced thermoelectric response of hole-doped La${}_2$NiO${}_{4+\delta }$ by ab initio calculations

Cited by in corpus (7)

• Hinge-like structure induced unusual properties of black phosphorus and new strategies to improve the thermoelectric performance
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Efficient thermoelectric materials using nonmagnetic double perovskites with $d^0$/$d^6$ band filling
• Electron degeneracy and intrinsic magnetic properties of epitaxial Nb:SrTiO${}_3$ thin-films controlled by defects
• All 3d electron-hole bilayers in CrN/MgO(111) multilayers
• Thermoelectric properties of a strongly correlated layer
• Ab initio study of the strain dependence of thermopower in electron-doped SrTiO${}_3$