Lattice thermal conductivity evaluated using elastic properties

Abstract

Lattice thermal conductivity is one of the most important thermoelectric parameters in determining the energy conversion efficiency of thermoelectric materials. However, the lattice thermal conductivity evaluation requires time-consuming first-principles (quasi)phonon calculations, which limits seeking high-performance thermoelectric materials through high-throughput computations. Here, we establish a methodology to determine the Debye temperature $\mathrm{\ensuremath{\Theta}}$, Gr\uneisen parameter $\ensuremath{\gamma}$, and lattice thermal conductivity $\ensuremath{\kappa}$ using computationally feasible elastic properties (the bulk and shear moduli). For 39 compounds with three different prototypes (the cubic isotropic rocksalt and zinc blende, and the noncubic anisotropic wurtzite), the theoretically calculated $\mathrm{\ensuremath{\Theta}},\ensuremath{\gamma}$, and $\ensuremath{\kappa}$ are in reasonable agreement with those determined using (quasi)harmonic phonon calculations or experimental measurements. Our results show that the methodology is an efficient tool to predict the anharmonicity and the lattice thermal conductivity.