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arXiv · 1509.08583

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

Anindya Roy
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Abstract

The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly comparable with the $\kappa_{\rm L}$ 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 $\kappa_{\rm L}$ could be further reduced by utilizing different morphologies and compositions.

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Anindya Roy. 2015-09-29. Estimates of the thermal conductivity and the thermoelectric properties of PbTiO$_3$ from first principles. https://doi.org/10.1103/physrevb.93.100101

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