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Ab initio lattice dynamics of diamond
Abstract
We present a first-principles calculation of lattice dynamical properties of diamond. Our calculations have been performed using density-functional perturbation theory together with plane-wave expansion and nonlocal pseudopotentials. As a first step we have evaluated the equilibrium structure of diamond via the minimization of the total energy. Then, harmonic phonon dispersion curves and phonon eigenvectors have been evaluated within the linear-response framework. As a by-product of the calculation we have also obtained the internal-strain parameter. Furthermore, we have also tested the validity of the ab initio calculation for describing properties beyond the harmonic approximation. Using the quasiharmonic approximation we have calculated the thermal expansion coefficient and the mode Gr\"uneisen parameter dispersion curves. Where experimental data are available, good agreement is found with our theoretical predictions.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Bartók, A. P., Payne, M. C., Kondor, R., & Csányi, G. (2010) · Physical Review Letters · doi:10.1103/physrevlett.104.136403 · Cited by 3,242
The nitrogen-vacancy colour centre in diamond
Doherty, M. W., Manson, N. B., Delaney, P., Jelezko, F., Wrachtrup, J., & Hollenberg, L. C. L. (2013) · Physics Reports · doi:10.1016/j.physrep.2013.02.001 · Cited by 2,866
Alkauskas, A., Buckley, B. B., Awschalom, D. D., & Van de Walle, C. G. (2014) · New Journal of Physics · doi:10.1088/1367-2630/16/7/073026 · Cited by 334
Special features of the heat capacity of detonation nanocrystalline diamond
Vasiliev, O. O., Muratov, V. B., Kulikov, L. M., Garbuz, V. V., & Duda, T. I. (2015) · Journal of Superhard Materials · doi:10.3103/s1063457615060039 · Cited by 9
Metadata
- Authors
- Pavone, P., Karch, K., Schütt, O., Strauch, D., Windl, W., Giannozzi, P., & Baroni, S.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1993-08-01
- Volume
- 48
- Issue
- 5
- Pages
- 3156-3163
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1999215959
- Cited by
- 326
- References
- 1
- FWCI
- 15.68
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pavone, P., Karch, K., Schütt, O., Strauch, D., Windl, W., Giannozzi, P., & Baroni, S. (1993). Ab initio lattice dynamics of diamond. Physical Review B. https://doi.org/10.1103/physrevb.48.3156
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
