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.
Categories: cond-mat.mtrl-sci