Distributions of phonon lifetimes in Brillouin zones

Lattice thermal conductivities of zincblende- and wurtzite-type compounds with 33 combinations of elements are calculated with the single-mode relaxation-time approximation and a full solution of the linearized phonon Boltzmann equation from first-principles anharmonic lattice dynamics calculations. In nine zincblende-type compounds, distributions of phonon linewidths (inverse phonon lifetimes) are discussed in detail. The phonon linewidths vary nonsmoothly with respect to wave vector, which is explained from the imaginary parts of the self-energies. It is presented that detailed combination of phonon-phonon interaction strength and three-phonon selection rule is critically important to determine phonon lifetime for these compounds. This indicates difficulty to predict phonon lifetime quantitatively without anharmonic force constants. However, it is shown that joint density of states weighted by phonon numbers, which is calculated only from harmonic force constants, can be potentially used for a screening of the lattice thermal conductivity of materials.