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Ferroelectrics Volume 136, 1992 - Issue 1
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Original Articles

First-principles model hamiltonians for ferroelectric phase transitions

K. M. Rabe Department of Applied Physics, Yale University, New Haven, CT, 06520, USA
&
U. V. Waghmare Department of Applied Physics, Yale University, New Haven, CT, 06520, USA
Pages 147-156 | Received 30 Mar 1992, Published online: 10 Feb 2011

Citations (23)

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Read on this site (4)

E. Roger Cowley. (1995) Molecular field models for ferroelectric crystals. Ferroelectrics 164:1, pages 123-131.
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Ph. Ghosez, X. Gonze & J. -P. Michenaud. (1995) A microscopic study of barium titanate. Ferroelectrics 164:1, pages 113-121.
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K. M. Rabe & U. V. Waghmare. (1995) Ferroelectric phase transitions: A first-principles approach. Ferroelectrics 164:1, pages 15-32.
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K.M. Rabe & U.V. Waghmare. (1994) First-principles model hamiltonians for ferroelectric phase transitions. Ferroelectrics 151:1, pages 59-68.
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Articles from other publishers (19)

Huijiadai Luo, Lu Cao, Hua Ke, Guangtong Liu & Yu Zhou. (2023) Statistical singularity energy in ferroelectric phase transitions. Physical Review B 108:6.
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Anna Grünebohm, Madhura Marathe, Ruben Khachaturyan, Raphael Schiedung, Doru C Lupascu & Vladimir V Shvartsman. (2021) Interplay of domain structure and phase transitions: theory, experiment and functionality. Journal of Physics: Condensed Matter 34:7, pages 073002.
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Tess E. Smidt, Stephanie A. Mack, Sebastian E. Reyes-Lillo, Anubhav Jain & Jeffrey B. Neaton. (2020) An automatically curated first-principles database of ferroelectrics. Scientific Data 7:1.
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Qi-Jun Ye, Xue-Feng Zhang & Xin-Zheng Li. (2019) The phonon-related effective Hamiltonian method for displacive ferroelectric materials. Electronic Structure 1:4, pages 044006.
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Jonathon S. Bechtel, John C. Thomas & Anton Van der Ven. (2019) Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites. Physical Review Materials 3:11.
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Liang Z. Tan, Fan Zheng & Andrew M. Rappe. (2017) Intermolecular Interactions in Hybrid Perovskites Understood from a Combined Density Functional Theory and Effective Hamiltonian Approach. ACS Energy Letters 2:4, pages 937-942.
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J. M. Vielma & G. Schneider. (2013) Shell model of BaTiO 3 derived from ab-initio total energy calculations . Journal of Applied Physics 114:17, pages 174108.
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Achintya Bera, Koushik Pal, D. V. S. Muthu, Somaditya Sen, Prasenjit Guptasarma, U. V. Waghmare & A. K. Sood. (2013) Sharp Raman Anomalies and Broken Adiabaticity at a Pressure Induced Transition from Band to Topological Insulator in . Physical Review Letters 110:10.
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Robert A. Evarestov & Andrei V. Bandura. (2012) First-principles calculations on the four phases of BaTiO3. Journal of Computational Chemistry 33:11, pages 1123-1130.
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Lai Jiang, Sergey V. Levchenko & Andrew M. Rappe. (2012) Rigorous Definition of Oxidation States of Ions in Solids. Physical Review Letters 108:16.
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Takeshi Nishimatsu, Masaya Iwamoto, Yoshiyuki Kawazoe & Umesh V. Waghmare. (2010) First-principles accurate total energy surfaces for polar structural distortions of , , and : Consequences for structural transition temperatures . Physical Review B 82:13.
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C. Zhu, K. Xia, G. R. Qian, C. L. Lu, W. Z. Luo, K. F. Wang & J.-M. Liu. (2009) Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO3. Journal of Applied Physics 105:4.
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Karin M. Rabe & Philippe Ghosez. 2007. Physics of Ferroelectrics. Physics of Ferroelectrics 117 174 .
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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L. Bellaiche. (2002) Piezoelectricity of ferroelectric perovskites from first principles. Current Opinion in Solid State and Materials Science 6:1, pages 19-25.
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Alok Shukla. (2000) Ab initio Hartree-Fock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl . Physical Review B 61:19, pages 13277-13282.
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Ph. Ghosez, E. Cockayne, U. V. Waghmare & K. M. Rabe. (1999) Lattice dynamics of , and : A comparative first-principles study . Physical Review B 60:2, pages 836-843.
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David Vanderbilt. (1997) First-principles based modelling of ferroelectrics. Current Opinion in Solid State and Materials Science 2:6, pages 701-705.
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Eric Cockayne & Karin M. Rabe. (1997) Ab initio study of the ferroelectric transition in cubic . Physical Review B 56:13, pages 7947-7961.
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