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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
Interpretation of Raman spectra of disordered and amorphous carbon
Ferrari, A. C., & Robertson, J. (2000) · Physical Review B · doi:10.1103/physrevb.61.14095 · Cited by 15,651
Phonons and related crystal properties from density-functional perturbation theory
Baroni, S., de Gironcoli, S., Dal Corso, A., & Giannozzi, P. (2001) · Reviews of Modern Physics · doi:10.1103/revmodphys.73.515 · Cited by 10,043
Self-citationGaussian 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
Raman spectroscopy of amorphous, nanostructured, diamond–like carbon, and nanodiamond
Ferrari, A. C., & Robertson, J. (2004) · Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences · doi:10.1098/rsta.2004.1452 · Cited by 2,689
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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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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