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Original Articles

First-principles theory of structural phase transitions for perovskites: Competing instabilities

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Pages 181-204 | Received 24 Feb 1997, Published online: 07 Mar 2011

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R. Machado, M. Sepliarsky & M.G. Stachiotti. (2012) First-Principles Calculations of Structural Properties of NaNbO3 . Ferroelectrics 427:1, pages 98-104.
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Igor A. Kornev & Laurent Bellaiche. (2007) The nature of ferroelectricity under pressure. Phase Transitions 80:4-5, pages 385-413.
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Articles from other publishers (63)

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Cheng-Ye Lv, Ying-Wei Chen, Mu-Ting Xie, Xue-Yang Li, Hong-Yu Yu, Yang Zhong & Hong-Jun Xiang. (2023) First-principles calculation method for periodic system under external electromagnetic field. Acta Physica Sinica 72:23, pages 237102.
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Lorenzo Gigli, Max Veit, Michele Kotiuga, Giovanni Pizzi, Nicola Marzari & Michele Ceriotti. (2022) Thermodynamics and dielectric response of BaTiO3 by data-driven modeling. npj Computational Materials 8:1.
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Hongwei Wang, Fujie Tang, Massimiliano Stengel, Hongjun Xiang, Qi An, Tony Low & Xifan Wu. (2022) Convert Widespread Paraelectric Perovskite to Ferroelectrics. Physical Review Letters 128:19.
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Philippe GhosezJavier Junquera. (2022) Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles. Annual Review of Condensed Matter Physics 13:1, pages 325-364.
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Carl M Frostenson, Erik Jedvik Granhed, Vivekanand Shukla, Pär A T Olsson, Elsebeth Schröder & Per Hyldgaard. (2022) Hard and soft materials: putting consistent van der Waals density functionals to work. Electronic Structure 4:1, pages 014001.
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J. Franklin, B. Xu, D. Davino, A. Mahabir, A. V. Balatsky, U. Aschauer & I. Sochnikov. (2021) Giant Grüneisen parameter in a superconducting quantum paraelectric. Physical Review B 103:21.
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Linfeng Zhang, Mohan Chen, Xifan Wu, Han Wang, Weinan E & Roberto Car. (2020) Deep neural network for the dielectric response of insulators. Physical Review B 102:4.
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Chiara Ricca, Iurii Timrov, Matteo Cococcioni, Nicola Marzari & Ulrich Aschauer. (2020) Self-consistent study of oxygen vacancies in . Physical Review Research 2:2.
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Hongwei Wang, Fujie Tang, Pratikkumar H. Dhuvad & Xifan Wu. (2020) Interface enhanced functionalities in oxide superlattices under mechanical and electric boundary conditions. npj Computational Materials 6:1.
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Lan Chen, Bin Xu, Yurong Yang & Laurent Bellaiche. (2020) Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations. Advanced Functional Materials 30:19, pages 1909496.
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Xing He, Dipanshu Bansal, Barry Winn, Songxue Chi, Lynn Boatner & Olivier Delaire. (2020) Anharmonic Eigenvectors and Acoustic Phonon Disappearance in Quantum Paraelectric . Physical Review Letters 124:14.
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John C. Thomas, Jonathon S. Bechtel, Anirudh Raju Natarajan & Anton Van der Ven. (2019) Machine learning the density functional theory potential energy surface for the inorganic halide perovskite . Physical Review B 100:13.
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Safari Amisi. (2019) First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO3. Computational Condensed Matter 20, pages e00383.
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Arpita PaulTuran Birol. (2019) Applications of DFT + DMFT in Materials Science. Annual Review of Materials Research 49:1, pages 31-52.
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Teng Gu, Timothy Scarbrough, Yurong Yang, Jorge Íñiguez, L. Bellaiche & H. J. Xiang. (2018) Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials. Physical Review Letters 120:19.
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J. Gazquez, M. Stengel, R. Mishra, M. Scigaj, M. Varela, M. A. Roldan, J. Fontcuberta, F. Sánchez & G. Herranz. (2017) Competition between Polar and Nonpolar Lattice Distortions in Oxide Quantum Wells: New Critical Thickness at Polar Interfaces. Physical Review Letters 119:10.
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Rahul Singh & Ganesh Balasubramanian. (2017) Impeding phonon transport through superlattices of organic–inorganic halide perovskites. RSC Advances 7:59, pages 37015-37020.
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Elizabeth A. Nowadnick & Craig J. Fennie. (2016) Domains and ferroelectric switching pathways in from first principles . Physical Review B 94:10.
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Kinnary Patel, Sergey Prosandeev, Yurong Yang, Bin Xu, Jorge Íñiguez & L. Bellaiche. (2016) Atomistic mechanism leading to complex antiferroelectric and incommensurate perovskites. Physical Review B 94:5.
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B K Mani, R Herchig, E Glazkova, S Lisenkov & I Ponomareva. (2016) Emergence of ferroelectricity in antiferroelectric nanostructures. Nanotechnology 27:19, pages 195705.
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C. Cancellieri, A. S. Mishchenko, U. Aschauer, A. Filippetti, C. Faber, O. S. Barišić, V. A. Rogalev, T. Schmitt, N. Nagaosa & V. N. Strocov. (2016) Polaronic metal state at the LaAlO3/SrTiO3 interface. Nature Communications 7:1.
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B. K. Mani, C.-M. Chang, S. Lisenkov & I. Ponomareva. (2015) Critical Thickness for Antiferroelectricity in . Physical Review Letters 115:9.
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Satadeep Bhattacharjee, Dovran Rahmedov, Dawei Wang, Jorge Íñiguez & L. Bellaiche. (2014) Ultrafast Switching of the Electric Polarization and Magnetic Chirality in by an Electric Field . Physical Review Letters 112:14.
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Ulrich Aschauer & Nicola A Spaldin. (2014) Competition and cooperation between antiferrodistortive and ferroelectric instabilities in the model perovskite SrTiO 3 . Journal of Physics: Condensed Matter 26:12, pages 122203.
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A. C. Garcia-Castro, Nicola A. Spaldin, A. H. Romero & E. Bousquet. (2014) Geometric ferroelectricity in fluoroperovskites. Physical Review B 89:10.
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D Sichuga & L Bellaiche. (2014) Effects of a rotating electric field on the properties of epitaxial (001) Pb(Zr,Ti)O 3 ultrathin film: a first-principles-based study . Journal of Physics: Condensed Matter 26:2, pages 025302.
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DAWEI WANG, JEEVAKA WEERASINGHE, ABDULLAH ALBARAKATI & L. BELLAICHE. (2013) TERAHERTZ DIELECTRIC RESPONSE AND COUPLED DYNAMICS OF FERROELECTRICS AND MULTIFERROICS FROM EFFECTIVE HAMILTONIAN SIMULATIONS. International Journal of Modern Physics B 27:22, pages 1330016.
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L. Bellaiche & Jorge Íñiguez. (2013) Universal collaborative couplings between oxygen-octahedral rotations and antiferroelectric distortions in perovskites. Physical Review B 88:1.
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A. I. Lebedev. (2013) Properties of BaTiO3/BaZrO3 ferroelectric superlattices with competing instabilities. Physics of the Solid State 55:6, pages 1198-1206.
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D. Sichuga & L. Bellaiche. (2012) Domain evolution in epitaxial (001) Pb(Zr,Ti)O ultrathin films under an electric field applied along the [111] direction . Physical Review B 85:21.
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Yijia Gu, Karin Rabe, Eric Bousquet, Venkatraman Gopalan & Long-Qing Chen. (2012) Phenomenological thermodynamic potential for CaTiO single crystals . Physical Review B 85:6.
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R. Machado, M. Sepliarsky & M. G. Stachiotti. (2011) Relative phase stability and lattice dynamics of NaNbO from first-principles calculations . Physical Review B 84:13.
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David Sichuga & L. Bellaiche. (2011) Epitaxial Ultrathin Films under Open-Circuit Electrical Boundary Conditions . Physical Review Letters 106:19.
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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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Xifan Wu, Karin M. Rabe & David Vanderbilt. (2011) Interfacial enhancement of ferroelectricity in CaTi /BaTi superlattices . Physical Review B 83:2.
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D. S. L. Pontes, E. Longo, F. M Pontes, Marcelo A. Pereira-da-Silva, J. H. D. da Silva, A. J. Chiquito & P. S. Pizani. (2010) Investigation in SrTiO3-CaTiO3-PbTiO3 ternary thin films by dielectric proprieties and Raman spectroscopy. Journal of Sol-Gel Science and Technology 55:2, pages 151-157.
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Manas Kumar Roy, Shamik Sarkar & Sushanta Dattagupta. (2009) Evolution of 180°, 90°, and vortex domains in ferroelectric films. Applied Physics Letters 95:19.
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David Sichuga, I. Ponomareva & L. Bellaiche. (2009) Phase diagrams of epitaxial ultrathin films from first principles . Physical Review B 80:13.
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Izumi Tomeno, Yorihiko Tsunoda, Kunihiko Oka, Masato Matsuura & Masakazu Nishi. (2009) Lattice dynamics of cubic : An inelastic neutron scattering study . Physical Review B 80:10.
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S. Lisenkov, D. Rahmedov & L. Bellaiche. (2009) Electric-Field-Induced Paths in Multiferroic from Atomistic Simulations . Physical Review Letters 103:4.
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R. I. Eglitis & David Vanderbilt. (2008) Ab initio calculations of the atomic and electronic structure of (001) and (011) surfaces . Physical Review B 78:15.
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Alexander A. Demkov. 2008. Nanoelectronics and Photonics. Nanoelectronics and Photonics 171 190 .
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J. M. Wesselinowa & St. Kovachev. (2007) Hardening and softening of soft phonon modes in ferroelectric thin films. Physical Review B 75:4.
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Igor A. Kornev, L. Bellaiche, P.-E. Janolin, B. Dkhil & E. Suard. (2006) Phase Diagram of Solid Solutions from First Principles . Physical Review Letters 97:15.
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Oswaldo Diéguez, Karin M. Rabe & David Vanderbilt. (2005) First-principles study of epitaxial strain in perovskites. Physical Review B 72:14.
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A. R. Akbarzadeh, L. Bellaiche, Kevin Leung, Jorge Íñiguez & David Vanderbilt. (2004) Atomistic simulations of the incipient ferroelectric . Physical Review B 70:5.
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Shou-Yi Kuo, Chung-Ting Li & Wen-Feng Hsieh. (2004) Lattice dynamics of perovskite . Physical Review B 69:18.
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Evgenii G. Maksimov, Viktor I. Zinenko & Natal'ya G. Zamkova. (2004) <i>Ab initio</i> calculations of the physical properties of ionic crystals. Uspekhi Fizicheskih Nauk 174:11, pages 1145.
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H. Crogman & L. Bellaiche. (2002) Properties of vacancy-rich ordered perovskites . Physical Review B 66:22.
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K. Miura. (2002) Electronic properties of ferroelectric SrBi2Ta2O9, SrBi2Nb2O9, and PbBi2Nb2O9 with optimized structures. Applied Physics Letters 80:16, pages 2967-2969.
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