Ab Initio Calculation of Lattice Thermal Conductivity
Available Online May 2018.
- 10.2991/iceesd-18.2018.211How to use a DOI?
- Ab Initio, lattice thermal conductivity, semiconductors
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.
- © 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/).
Cite this article
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 -