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Green’s-function approach to linear response in solids
Abstract
We present a new scheme to study the linear response of crystals which combines the advantages of the dielectric-matrix and supercell (``direct'') approaches yet avoids many of their drawbacks. The numerical complexity of the algorithm is of the same order as that of a self-consistent calculation for the unperturbed system. The method is not restricted to local perturbations as the dielectric-matrix one nor to short wavelengths as the direct one. As an application, we calculate the long-wavelength optical phonons in Si and GaAs, both transverse and longitudinal, using norm-conserving pseudopotentials, and without any use of supercells.
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Citations
Cites
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
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Self-citationKühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
First-principles Phonon Calculations with Phonopy and Phono3py
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Luckyanova, M. N., Garg, J., Esfarjani, K., Jandl, A., Bulsara, M. T., Schmidt, A. J., Minnich, A. J., Chen, S., Dresselhaus, M. S., Ren, Z., et al. (2012) · Science · doi:10.1126/science.1225549 · Cited by 630
Method to extract anharmonic force constants from first principles calculations
Esfarjani, K., & Stokes, H. T. (2008) · Physical Review B · doi:10.1103/physrevb.77.144112 · Cited by 388
Lu, Y., Sun, T., & Zhang, D.-B. (2018) · Physical Review B · doi:10.1103/physrevb.97.174304 · Cited by 74
Clark, S. J., Jouanna, P., Haines, J., & Mainprice, D. (2011) · Physics and Chemistry of Minerals · doi:10.1007/s00269-010-0395-y · Cited by 8
Metadata
- Authors
- Baroni, S., Giannozzi, P., & Testa, A.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1987-05-04
- Volume
- 58
- Issue
- 18
- Pages
- 1861-1864
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W1976008838
- Cited by
- 2,109
- References
- 1
- FWCI
- 6.23
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
