Estimates of the thermal conductivity and the thermoelectric properties of PbTiO${}_3$ from first principles

Abstract

The lattice thermal conductivity (${\kappa }_{\mathrm{L}}$) of PbTiO${}_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed ${\kappa }_{\mathrm{L}}$ is remarkably low, nearly comparable with the ${\kappa }_{\mathrm{L}}$ of good thermoelectric materials such as PbTe. In addition, a semiclassical analysis of the electronic transport quantities is presented, which suggests excellent thermoelectric properties, with a figure of merit $zT$ well over 1 for a wide range of temperature. For thermoelectric applications, the ${\kappa }_{\mathrm{L}}$ could be further reduced by utilizing different morphologies and compositions.

5 pages, 4 figures

References in corpus (4)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Giant Anharmonic Phonon Scattering in PbTe
• Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
• Ab Initio Phonon Dispersions for PbTe

Cited by in corpus (3)

• First-principles Modelling of SrTiO3 based Oxides for Thermoelectric Applications
• Thermal conductivity changes across a structural phase transition: the case of high-pressure silica
• Lead-free room-temperature ferroelectric thermal conductivity switch using anisotropies in thermal conductivities