Ab Initio Calculation of Lattice Thermal Conductivity

DOI

10.2991/iceesd-18.2018.211How to use a DOI?

Keywords

Ab Initio, lattice thermal conductivity, semiconductors

Abstract

An ab-initio-based theoretical approach was presented to accurately describe phonon thermal transport. Harmonic and anharmonic interatomic force constants (IFCs) are the only inputs required for exact solution of phonon Boltzmann equation, thus the crucial elements required to calculate thermal conductivity. In this work, first principles using density functional perturbation theory was employed to calculate the harmonic IFCs. The third order anharmonic IFCs are determined by 2n+1 theorem. The calculated lattice thermal conductivities for Si and Ge, both isotopically enriched and naturally occurring, are in excellent agreement with experimental data.

Copyright

© 2018, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

Download article (PDF)

TY  - CONF
AU  - Qiong Guo
PY  - 2018/05
DA  - 2018/05
TI  - Ab Initio Calculation of Lattice Thermal Conductivity
BT  - Proceedings of the 2018 7th International Conference on Energy, Environment and Sustainable Development (ICEESD 2018)
PB  - Atlantis Press
SP  - 1154
EP  - 1157
SN  - 2352-5401
UR  - https://doi.org/10.2991/iceesd-18.2018.211
DO  - 10.2991/iceesd-18.2018.211
ID  - Guo2018/05
ER  -