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Temperature-dependent effective third-order interatomic force constants from first principles
Open accessAbstract
The temperature-dependent effective potential (TDEP) method is generalized beyond pair interactions. The second- and third-order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature. The reliability of the approach is demonstrated by calculations of the mode Gr\"uneisen parameters for Si. We show that the extension of TDEP to a higher order allows for an efficient calculation of the phonon life time, in Si as well as in $\ensuremath{\epsilon}$-FeSi; a system that exhibits anomalous softening with temperature.
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Cites
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Intrinsic lattice thermal conductivity of semiconductors from first principles
Broido, D. A., Malorny, M., Birner, G., Mingo, N., & Stewart, D. A. (2007) · Applied Physics Letters · doi:10.1063/1.2822891 · Cited by 978
Heat transport in silicon from first-principles calculations
Esfarjani, K., Chen, G., & Stokes, H. T. (2011) · Physical Review B · doi:10.1103/physrevb.84.085204 · Cited by 759
Thermal Conductivity and Large Isotope Effect in GaN from First Principles
Lindsay, L., Broido, D. A., & Reinecke, T. L. (2012) · Physical Review Letters · doi:10.1103/physrevlett.109.095901 · Cited by 307
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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
The Abinitproject: Impact, environment and recent developments
Gonze, X., Amadon, B., Antonius, G., Arnardi, F., Baguet, L., Beuken, J.-M., Bieder, J., Bottin, F., Bouchet, J., Bousquet, E., et al. (2020) · Computer Physics Communications · doi:10.1016/j.cpc.2019.107042 · Cited by 744
Zhou, F., Nielson, W., Xia, Y., & Ozoliņš, V. (2014) · Physical Review Letters · doi:10.1103/physrevlett.113.185501 · Cited by 391
Zhou, J.-J., Hellman, O., & Bernardi, M. (2018) · Physical Review Letters · doi:10.1103/physrevlett.121.226603 · Cited by 160
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
Metadata
- Authors
- Hellman, O., & Abrikosov, I. A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2013-10-01
- Volume
- 88
- Issue
- 14
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1986081941
- Cited by
- 463
- References
- 5
- FWCI
- 4.97
- Type
- journal article
- Language
- en
- Open access
- bronze
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