Ab initio theory of the lattice thermal conductivity in diamond

By A. Ward, D. Broido, D. Stewart, Gernot Deinzer. 2009

471 citations recorded by the source corpus.

Subfields: Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/7b7f11477b7c54e1389127ef218703425876965e

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In Geophysics

1. Wu Li
2. C. Hua
3. S. Lee
4. L. Lindsay
5. Natalio Mingo
6. Jesús Carrete
7. X. Ruan
8. Xiaobo Yin

In Materials Chemistry

1. Xiaokun Gu
2. Ronggui Yang
3. Baowen Li
4. Xiaobo Yin
5. Yujie Wei
6. Jesús Carrete
7. Lidong Chen
8. Natalio Mingo

Citations in the corpus

• Colloquium: Phononic thermal properties of two-dimensional materials (2017, methodology): “The thermal conductivity can then be determined through the Peierls-Boltzmann transport equation (PBTE) (Broido et al., 2007; Ward et al., 2009; Li, Mingo et al., 2012; Fugallo et al., 2013).”
• On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective (2016, background): “Point defect scattering is important for the κL variations in solid solution of TE material systems as already mentioned, as well as in the isotope effect.(97,156) It is noteworthy that the solid solutions may also interfere electrical transport, which makes the net increase in ZT values rely on the”
• ShengBTE: A solver of the Boltzmann transport equation for phonons (2014, background): “The iterative process can have a large impact on the results when studying high-κl materials like diamond where normal three-phonon processes play an important role, as the RTA deals with normal processes as resistive [17].”
• Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling (2014, background): “The relaxation time is determined by third-order derivatives of the total energy with respect to the atomic displacements of any three atoms i , j , and k in directions a b and c (Φ abcijk , the anharmonic force constants) in a large supercell [29].”
• Lattice thermal conductivity of penta-graphene (2016, background): “Similar behavior was also observed in other carbon allotropes [12,25,34].”
• Survey of ab initio phonon thermal transport (2018, methodology): “PBT/DFT scattering rate calculations demonstrate that in some high k materials such as diamond [14], graphene [2,53], and”