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Finite-Temperature Properties ofPb(Zr1−xTix)O3Alloys from First Principles
Open accessAbstract
A first-principles-derived approach is developed to study finite-temperature properties of Pb(Zr1-xTix)O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent agreement with experimental data and direct first-principles results. A low-temperature monoclinic phase is confirmed to exist, and is demonstrated to act as a bridge between the well-known tetragonal and rhombohedral phases delimiting the MPB. A successful explanation for the large piezoelectricity found in PZT ceramics is also provided.
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Cites
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
Large Piezoelectric Effect in Pb-Free Ceramics
Liu, W., & Ren, X. (2009) · Physical Review Letters · doi:10.1103/physrevlett.103.257602 · Cited by 2,764
Contributions to the piezoelectric effect in ferroelectric single crystals and ceramics
Damjanovic, D. (2005) · Journal of the American Ceramic Society · doi:10.1111/j.1551-2916.2005.00671.x · Cited by 708
Structure and high-piezoelectricity in lead oxide solid solutions
Noheda, B. (2002) · Current Opinion in Solid State and Materials Science · doi:10.1016/s1359-0286(02)00015-3 · Cited by 448
Metadata
- Authors
- Bellaiche, L., García, A., & Vanderbilt, D.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2000-06-05
- Volume
- 84
- Issue
- 23
- Pages
- 5427-5430
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2013816167
- Cited by
- 627
- References
- 1
- FWCI
- 22.65
- Type
- journal article
- Language
- en
- Open access
- green
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- Bellaiche, L., García, A., & Vanderbilt, D. (2000). Finite-Temperature Properties ofPb(Zr1−xTix)O3Alloys from First Principles. Physical Review Letters. https://doi.org/10.1103/physrevlett.84.5427
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