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Journal article
A Predictive Theory for Domain Walls in Oxide Ferroelectrics Based on Interatomic Interactions and its Implications for Collective Material Properties
Advanced materials (Weinheim), v 34(7), pp e2106021-n/a
01 Feb 2022
PMID: 34695263
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Domain walls separating regions of ferroelectric material with polarization oriented in different directions are crucial for applications of ferroelectrics. Rational design of ferroelectric materials requires the development of a theory describing how compositional and environmental changes affect domain walls. To model domain wall systems, a discrete microscopic Landau-Ginzburg-Devonshire (dmLGD) approach with A- and B-site cation displacements serving as order parameters is developed. Application of dmLGD to the classic BaTiO3, KNbO3, and PbTiO3 ferroelectrics shows that A-B cation repulsion is the key interaction that couples the polarization in neighboring unit cells of the material. dmLGD decomposition of the total energy of the system into the contributions of the individual cations and their interactions enables the prediction of different properties for a wide range of ferroelectric perovskites based on the results obtained for BaTiO3, KNbO3, and PbTiO3 only. It is found that the information necessary to estimate the structure and energy of domain-wall "defects" can be extracted from single-domain 5-atom first-principles calculations, and that "defect-like" domain walls offer a simple model system that sheds light on the relative stabilities of the ferroelectric, antiferroelectric, and paraelectric bulk phases. The dmLGD approach provides a general theoretical framework for understanding and designing ferroelectric perovskite oxides.
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Details
- Title
- A Predictive Theory for Domain Walls in Oxide Ferroelectrics Based on Interatomic Interactions and its Implications for Collective Material Properties
- Creators
- Atanu Samanta - Bar-Ilan UniversitySuhas Yadav - Bar-Ilan UniversityZongquan Gu - Drexel UniversityCedric J. G. Meyers - Drexel UniversityLiyan Wu - Drexel UniversityDongfang Chen - Drexel UniversityShishir Pandya - University of California, BerkeleyRobert A. York - University of California, Santa BarbaraLane W. Martin - University of California, BerkeleyJonathan E. Spanier - Drexel UniversityIlya Grinberg - Bar-Ilan University
- Publication Details
- Advanced materials (Weinheim), v 34(7), pp e2106021-n/a
- Publisher
- Wiley
- Number of pages
- 12
- Grant note
- W911NF-21-1-0126 / U.S. Army Research Office W911NF-19-2-0119 / U.S. Army Research Laboratory; United States Department of Defense; US Army Research Laboratory (ARL) 1634/18 / Israel Science Foundation W911NF-21-1-0118 / Army Research Office CBET 1705440 / National Science Foundation; National Science Foundation (NSF)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Mechanical Engineering and Mechanics
- Web of Science ID
- WOS:000729824100001
- Scopus ID
- 2-s2.0-85121104523
- Other Identifier
- 991019169338504721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Multidisciplinary
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- Physics, Applied
- Physics, Condensed Matter