Thermal conductivity of perovskite KTaO3 and PbTiO3 from first principles

Abstract

The low thermal conductivity of piezoelectric perovskites is a challenge for high power transducer applications. We report first principles calculations of the thermal conductivity of ferroelectric PbTiO${}_3$ and the cubic nearly ferroelectric perovskite KTaO${}_3$. The calculated thermal conductivity of PbTiO${}_3$ is much lower than that of KTaO${}_3$ in accord with experiment. Analysis of the results shows that the reason for the low thermal conductivity of PbTiO${}_3$ is the presence of low frequency optical phonons associated with the polar modes. These are less dispersive in PbTiO${}_3$, leading to a large three phonon scattering phase space. These differences between the two materials are associated with the $A$-site driven ferroelectricity of PbTiO${}_3$ in contrast to the $B$-site driven near ferroelectricity of KTaO${}_3$. The results are discussed in the context of modification of the thermal conductivity of electroactive materials.

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Cited by in corpus (4)

• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Lattice Instability and Ultralow Lattice Thermal Conductivity of Layered PbIF
• Unique Hierarchical Rotational Dynamics Induces Ultralow Lattice Thermal Conductivity in Cyanide-bridged Framework Materials
• Role of Ferrons in the Heat Capacity and Thermal Transport of Displacive Ferroelectrics