The DOI matches its Crossref record; 29 of the 29 references it cites were found in a registry or an index.
Ab initiocalculation of the lattice dynamics and phase diagram of boron nitride
Abstract
We present a detailed study of the lattice dynamics and of the phase stability of cubic zincblende (c-BN) and hexagonal (h-BN) boron nitrides. The phonon-dispersion relations at different densities are calculated using a first-principles force-constant method. The calculated eigenfrequencies and phonon Gr\"uneisen parameters are in good agreement with experimental findings. From the electronic and vibrational energies as a function of volume we calculate the phase $(p,T)$ diagram of boron nitride in a quasiharmonic approximation. At low temperature c-BN is the stable modification; the c-BN/h-BN coexistence line intersects the temperature axis at 1440 K. In experiments this temperature lies between 1200 and 1800 K. Anharmonic corrections improve the agreement between the calculation and experiment for high pressure and temperature.
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Cites
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Cited by
Giovannetti, G., Khomyakov, P. A., Brocks, G., Kelly, P. J., & van den Brink, J. (2007) · Physical Review B · doi:10.1103/physrevb.76.073103 · Cited by 1,529
Morelli, D. T., Heremans, J. P., & Slack, G. A. (2002) · Physical Review B · doi:10.1103/physrevb.66.195304 · Cited by 628
Improved hybrid functional for solids: The HSEsol functional
Schimka, L., Harl, J., & Kresse, G. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3524336 · Cited by 411
Self-citationVan der Waals density functional theory with applications
Langreth, D. C., Dion, M., Rydberg, H., Schröder, E., Hyldgaard, P., & Lundqvist, B. I. (2005) · International Journal of Quantum Chemistry · doi:10.1002/qua.20315 · Cited by 340
Metadata
- Authors
- Kern, G., Kresse, G., & Hafner, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1999-04-01
- Volume
- 59
- Issue
- 13
- Pages
- 8551-8559
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2016364262
- Cited by
- 419
- References
- 29
- FWCI
- 7.72
- Type
- journal article
- Language
- en
- Open access
- closed
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