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Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches
Abstract
The spontaneous polarization and the piezoelectric constants of ZnO and BeO are calculated at an ab initio quantum-mechanical level by using two alternative strategies, namely, through the Berry phase scheme applied to delocalized crystalline orbitals, and through the definition of well-localized Wannier functions. The two sets of results, obtained in the same computational conditions (both schemes are implemented in the CRYSTAL code) compare extremely well, and are in good agreement with available experimental data.
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Cited by
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Valenzano, L., Civalleri, B., Chavan, S., Bordiga, S., Nilsen, M. H., Jakobsen, S., Lillerud, K. P., & Lamberti, C. (2011) · Chemistry of Materials · doi:10.1021/cm1022882 · Cited by 1,919
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
Self-citationLe Bahers, T., Rérat, M., & Sautet, P. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp409724c · Cited by 319
Valenzano, L., Noël, Y., Orlando, R., Zicovich-Wilson, C. M., Ferrero, M., & Dovesi, R. (2007) · Theoretical Chemistry Accounts · doi:10.1007/s00214-006-0213-2 · Cited by 120
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Metadata
- Authors
- Noel, Y., Zicovich-Wilson, C. M., Civalleri, B., D’Arco, P., & Dovesi, R.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2001-12-12
- Volume
- 65
- Issue
- 1
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2058091801
- Cited by
- 247
- References
- 0
- FWCI
- 2.70
- Type
- journal article
- Language
- en
- Open access
- closed
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- Noel, Y., Zicovich-Wilson, C. M., Civalleri, B., D’Arco, P., & Dovesi, R. (2001). Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches. Physical Review B. https://doi.org/10.1103/physrevb.65.014111
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