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Phase Transitions in BaTiO3from First Principles
Open accessAbstract
We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultrasoft pseudopotential calculations. This approach is applied to BaTi${\mathrm{O}}_{3}$, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. The order-disorder versus displacive character of the transitions and the roles played by different interactions are discussed.
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Cites
Equation of State Calculations by Fast Computing Machines
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699114 · Cited by 37,192
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
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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
Self-citationMore 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
Advances in magnetoelectric multiferroics
Spaldin, N. A., & Ramesh, R. (2019) · Nature Materials · doi:10.1038/s41563-018-0275-2 · Cited by 1,766
Unusual phase transitions in ferroelectric nanodisks and nanorods
Naumov, I. I., Bellaiche, L., & Fu, H. (2004) · Nature · doi:10.1038/nature03107 · Cited by 912
First-principles theory of ferroelectric phase transitions for perovskites: The case ofBaTiO3
Zhong, W., Vanderbilt, D., & Rabe, K. M. (1995) · Physical Review B · doi:10.1103/physrevb.52.6301 · Cited by 785
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Metadata
- Authors
- Zhong, W., Vanderbilt, D., & Rabe, K. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1994-09-26
- Volume
- 73
- Issue
- 13
- Pages
- 1861-1864
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2246414389
- Cited by
- 693
- References
- 2
- FWCI
- 11.76
- Type
- journal article
- Language
- en
- Open access
- green
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- Zhong, W., Vanderbilt, D., & Rabe, K. M. (1994). Phase Transitions in BaTiO3from First Principles. Physical Review Letters. https://doi.org/10.1103/physrevlett.73.1861
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