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Generalized Gradient Theory for Silica Phase Transitions
Abstract
Density functional theory based on the generalized gradient approximation to the exchange and correlation energy is shown to correct a qualitative error of the local density approximation in describing a high-pressure phase transition of ${\mathrm{SiO}}_{2}$. Advantages of an adaptive curvilinear coordinate method for such generalized gradient calculations are discussed.
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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
Cited by
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
More accurate generalized gradient approximation for solids
Wu, Z., & Cohen, R. E. (2006) · Physical Review B · doi:10.1103/physrevb.73.235116 · Cited by 2,383
Le Page, Y., & Saxe, P. (2002) · Physical Review B · doi:10.1103/physrevb.65.104104 · Cited by 1,373
First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen
Blöchl, P. E. (2000) · Physical Review B · doi:10.1103/physrevb.62.6158 · Cited by 401
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Metadata
- Authors
- Hamann, D. R.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1996-01-22
- Volume
- 76
- Issue
- 4
- Pages
- 660-663
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1998959670
- Cited by
- 320
- References
- 1
- FWCI
- 14.16
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hamann, D. R. (1996). Generalized Gradient Theory for Silica Phase Transitions. Physical Review Letters. https://doi.org/10.1103/physrevlett.76.660
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