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Direct Solution to the Linearized Phonon Boltzmann Equation
Abstract
The frequency dependent phonon Boltzmann equation is transformed to an integral equation over the irreducible part of the Brillouin zone. Simultaneous diagonalization of the collision kernel of that equation and a symmetry crystal class operator allow us to obtain a spectral representation of the lattice thermal conductivity valid at finite frequency. Combining this approach with density functional calculations, an ab initio dynamical thermal conductivity is obtained for the first time. The static thermal conductivity is also obtained as a particular case. The method is applied to C, Si, and Mg2Si and excellent agreement is obtained with the available static thermal conductivity measurements.
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Cites
On the isotope effect in thermal conductivity of silicon
Inyushkin, A. V., Taldenkov, A. N., Gibin, A. M., Gusev, A. V., & Pohl, H. ‐. (2004) · physica status solidi (c) · doi:10.1002/pssc.200405341 · Cited by 126
Cited by
First principles phonon calculations in materials science
Togo, A., & Tanaka, I. (2015) · Scripta Materialia · doi:10.1016/j.scriptamat.2015.07.021 · Cited by 11,549
First-principles Phonon Calculations with Phonopy and Phono3py
Togo, A. (2023) · Journal of the Physical Society of Japan · doi:10.7566/jpsj.92.012001 · Cited by 1,865
Distributions of phonon lifetimes in Brillouin zones
Togo, A., Chaput, L., & Tanaka, I. (2015) · Physical Review B · doi:10.1103/physrevb.91.094306 · Cited by 1,517
Self-citationFirst Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review
Lindsay, L. (2016) · Nanoscale and Microscale Thermophysical Engineering · doi:10.1080/15567265.2016.1218576 · Cited by 129
Analytical Green's function of the multidimensional frequency-dependent phonon Boltzmann equation
Hua, C., & Minnich, A. J. (2014) · Physical Review B · doi:10.1103/physrevb.90.214306 · Cited by 46
Metadata
- Authors
- Chaput, L.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2013-06-28
- Volume
- 110
- Issue
- 26
- Pages
- 265506-265506
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2085999545
- Cited by
- 259
- References
- 1
- FWCI
- 2.66
- Type
- journal article
- Language
- en
- Open access
- closed
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