The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory
Abstract
A new method is introduced to calculate response functions within Density Functional Theory. It uses a conjugate-gradient algorithm applied to a variational expression from perturbation theory. The dielectric tensor, Born effective charges, and TO and LO phonons at q=0 are obtained. A one-parameter scissors operator gives the dielectric tensor within 0.5% of the experimental value. The anisotropy of the effective charge tensor is shown to be crucial for reproducing the LO-TO splittings.
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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
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
Gonze, X., & Lee, C. (1997) · Physical Review B · doi:10.1103/physrevb.55.10355 · Cited by 3,412
Self-citationThe General Utility Lattice Program ( GULP )
Gale, J. D., & Rohl, A. L. (2003) · Molecular Simulation · doi:10.1080/0892702031000104887 · Cited by 2,265
Milman, V., Winkler, B., White, J. A., Pickard, C. J., Payne, M. C., Akhmatskaya, E. V., & Nobes, R. H. (2000) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(2000)77:5<895::aid-qua10>3.0.co;2-c · Cited by 1,755
Adiabatic density-functional perturbation theory
Gonze, X. (1995) · Physical Review A · doi:10.1103/physreva.52.1096 · Cited by 667
Self-citationCalculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set
Zicovich‐Wilson, C. M., Pascale, F., Roetti, C., Saunders, V. R., Orlando, R., & Dovesi, R. (2004) · Journal of Computational Chemistry · doi:10.1002/jcc.20120 · Cited by 532
Metadata
- Authors
- Gonze, X., Allan, D. C., & Teter, M. P.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1992-06-15
- Volume
- 68
- Issue
- 24
- Pages
- 3603-3606
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2002170370
- Cited by
- 484
- References
- 2
- FWCI
- 8.97
- Type
- journal article
- Language
- en
- Open access
- closed
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- Gonze, X., Allan, D. C., & Teter, M. P. (1992). Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory. Physical Review Letters. https://doi.org/10.1103/physrevlett.68.3603
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