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Ferroelectrics Volume 206, 1998 - Issue 1
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Original Articles

Precursor structures in ferroelectrics from first-principles calculations

Henry Krakauer Department of Physics, College of William and Mary, Williamsburg, Virginia, 23187-8795
,
Rici Yu Department of Physics, College of William and Mary, Williamsburg, Virginia, 23187-8795
,
Cheng-Zhang Wang Department of Physics, College of William and Mary, Williamsburg, Virginia, 23187-8795
&
Chris Lasota Department of Physics, College of William and Mary, Williamsburg, Virginia, 23187-8795
Pages 133-155 | Received 17 Mar 1997, Published online: 07 Mar 2011

Citations (19)

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T. Hashimoto & H. Moriwake. (2015) Dielectric properties of BaTiO3 by molecular dynamics simulations using a shell model. Molecular Simulation 41:13, pages 1074-1080.
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S. Tinte, M.G. Stachiotti, M. Sepliarsky, R.L. Migoni & C.O. Rodriguez. (2000) Order-disorder, local structure and precursor effects in BaTiO3 . Ferroelectrics 237:1, pages 41-48.
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M. Sepliarsky, M.G. Stachiotti, R.L. Migoni & C.O. Rodriguez. (1999) Dynamic mechanisms of the structural phase transitions in KNbO3: Molecular dynamics simulations. Ferroelectrics 234:1, pages 9-27.
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Articles from other publishers (16)

Yali Yang, Bin Xu, Changsong Xu, Wei Ren & Laurent Bellaiche. (2018) Understanding and revisiting the most complex perovskite system via atomistic simulations. Physical Review B 97:17.
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T. Hashimoto & H. Moriwake. (2016) Electrical susceptibilities of KNbO3 by molecular dynamics simulations using a shell model. Physica B: Condensed Matter 485, pages 110-115.
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J. HLINKA. (2012) DO WE NEED THE ETHER OF POLAR NANOREGIONS?. Journal of Advanced Dielectrics 02:02, pages 1241006.
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Grégory Geneste. (2011) Correlations and local order parameter in the paraelectric phase of barium titanate. Journal of Physics: Condensed Matter 23:12, pages 125901.
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J. Hlinka, T. Ostapchuk, D. Nuzhnyy, J. Petzelt, P. Kuzel, C. Kadlec, P. Vanek, I. Ponomareva & L. Bellaiche. (2008) Coexistence of the Phonon and Relaxation Soft Modes in the Terahertz Dielectric Response of Tetragonal . Physical Review Letters 101:16.
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Zhongqing Wu, Ningdong Huang, Zhirong Liu, Jian Wu, Wenhui Duan & Bing-Lin Gu. (2007) Unusual vortex structure in ultrathin Pb(Zr0.5Ti0.5)O3 films. Journal of Applied Physics 101:1.
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Qingsong Zhang, Tahir Cagin & William A. GoddardIIIIII. (2006) The ferroelectric and cubic phases in BaTiO 3 ferroelectrics are also antiferroelectric . Proceedings of the National Academy of Sciences 103:40, pages 14695-14700.
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Laura Walizer, Sergey Lisenkov & L. Bellaiche. (2006) Finite-temperature properties of systems from atomistic simulations . Physical Review B 73:14.
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Huaxiang Fu & L. Bellaiche. (2003) Ferroelectricity in Barium Titanate Quantum Dots and Wires. Physical Review Letters 91:25.
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Raffaele Resta. (2003) Ab initio simulation of the properties of ferroelectric materials. Modelling and Simulation in Materials Science and Engineering 11:4, pages R69-R96.
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Gianguido Baldinozzi, Jean-Marc Raulot & Ram Seshadri. (2011) Lead Stereochemistry in Incommensurate Ferroelectric Perovskites and in Incommensurate Lead Monoxide. MRS Proceedings 718.
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L. Bellaiche, Alberto García & David Vanderbilt. (2000) Finite-Temperature Properties of Alloys from First Principles . Physical Review Letters 84:23, pages 5427-5430.
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L. Bellaiche & David Vanderbilt. (2000) Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites. Physical Review B 61:12, pages 7877-7882.
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Henry Krakauer, Rici Yu, Cheng-Zhang Wang, Karin M Rabe & Umesh V Waghmare. (1999) Dynamic local distortions in KNbO 3 . Journal of Physics: Condensed Matter 11:18, pages 3779-3787.
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L. Bellaiche, J. Padilla & David Vanderbilt. (1999) Heterovalent and -atom effects in perovskite alloys . Physical Review B 59:3, pages 1834-1839.
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Chen I-Wei. (1998) Modeling challenges in ceramic materials innovations. Current Opinion in Solid State and Materials Science 3:6, pages 538-543.
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