Thermoelectric properties of the low-spin lanthanide cobalate perovskites LaCoO3, PrCoO3, and NdCoO3 from first-principles calculations

Alveena Khan, Joseph Flitcroft, Jonathan Skelton

Research output: Contribution to journalArticlepeer-review

Abstract

An ab initio modelling workflow is used to predict the thermoelectric properties and figure of merit ZT of the lanthanide cobalates LaCoO3, PrCoO3 and NdCoO3 in the orthorhombic Pnma phase with the low-spin magnetic configuration. The LnCoO3 show significantly lower “particle-like” lattice thermal conductivity than the widely-studied SrTiO3, due to lower phonon velocities, and substantial heat transport through glass-like intraband tunnelling. Comparison of the calculations to experimental measurements suggests the p-type electrical properties are significantly degraded by the thermal spin crossover, and materials-engineering strategies to suppress this could yield improved ZT. We also predict that n-doped LnCoO3 could show larger Seebeck coefficients, superior power factors, lower thermal conductivity, and higher ZT than SrTiO3. Our results highlight the exploration of a wider range of perovskite chemistries as a facile route to high-performing oxide thermoelectrics, and identify descriptors that could be used as part of a modelling-based screening approach.
Original languageEnglish
Journal Physical Chemistry Chemical Physics
Early online date2 Jan 2025
DOIs
Publication statusE-pub ahead of print - 2 Jan 2025

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