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First-Principles Determination of the Soft Mode in CubicZrO2
Abstract
A direct approach to calculate the phonon dispersion using an ab initio force constant method is introduced. The phonon dispersion and structural instability of cubic ${\mathrm{ZrO}}_{2}$ are found using a supercell method in the local-density approximation. The force constants are determined from the Hellmann-Feynman forces induced by the displacement of an atom in the $2\ifmmode\times\else\texttimes\fi{}2\ifmmode\times\else\texttimes\fi{}2$ fcc supercell. This size of the supercell gives ``exact'' phonon frequencies at $\ensuremath{\gamma},X,L,W$ Brillouin zone points. The phonon dispersion curves show a pronounced soft mode at the $X$ point, in agreement with the experimentally observed cubic to tetragonal phase transition.
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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
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
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Metadata
- Authors
- Parlinski, K., Li, Z. Q., & Kawazoe, Y.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1997-05-26
- Volume
- 78
- Issue
- 21
- Pages
- 4063-4066
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1991432121
- Cited by
- 2,840
- References
- 2
- FWCI
- 8.77
- Type
- journal article
- Language
- en
- Open access
- closed
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