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Lattice dynamics of anharmonic solids from first principles
Open accessAbstract
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic---or higher order---potential energy surface at finite temperatures. It is designed to work even for strongly anharmonic systems where the traditional quasiharmonic approximation fails. The accuracy and convergence of the method are controlled in a straightforward way. Excellent agreement of the calculated phonon dispersion relations at finite temperature with experimental results for bcc Li and bcc Zr is demonstrated.
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Cites
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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
Electron-phonon interactions from first principles
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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
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Zhou, J.-J., Hellman, O., & Bernardi, M. (2018) · Physical Review Letters · doi:10.1103/physrevlett.121.226603 · Cited by 160
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Metadata
- Authors
- Hellman, O., Abrikosov, I. A., & Simak, S. I.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2011-11-14
- Volume
- 84
- Issue
- 18
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2051923595
- Cited by
- 708
- References
- 20
- FWCI
- 4.52
- Type
- journal article
- Language
- en
- Open access
- bronze
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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