Distributions of phonon lifetimes in Brillouin zones
By Atsushi Togo, L. Chaput, Isao Tanaka. 2015
941 citations recorded by the source corpus.
Lattice thermal conductivities of zincblende- and wurtzite-type compounds with 33 combinations of elements are calculated with the single-mode relaxation-time approximation and linearized phonon Boltzmann equation from first-principles anharmonic lattice dynamics calculations. In 9 zincblende-type compounds, distributions of phonon linewidths (inverse phonon lifetimes) are discussed in detail. The phonon linewidths vary non-smoothly 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.
Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Mechanics of Materials
View Paper: https://www.semanticscholar.org/paper/8c590d05d58e75479c85a40dcd27cd326632a4e5
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Atomic and Molecular Physics, and Optics
In Materials Chemistry
In Mechanics of Materials
Citations in the corpus
- First principles phonon calculations in materials science (2015, methodology): “The present authors have launched a robust and easy-to-use open-source code for first principles phonon calculations, phonopy [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16].”
- Survey of ab initio phonon thermal transport (2018, methodology): “Some work has applied a more Edisonian approach to test PBT/ DFT k calculations by comparing with experimental values for a broad range of materials including zincblende and wurtzite compound III-V [40,45], IIb-VI and 1b-VII [40], and full-Heusler [61] semiconductors or by applying more sophisticate”
- Wigner Formulation of Thermal Transport in Solids (2021, methodology): “(44) can be solved exactly using iterative [6, 10, 42], variational [11] or exact diagonalization methods [12, 13].”