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Journal article
Improper ferroelectricity and piezoelectric responses in rhombohedral (A, A') B2O6 perovskite oxides
Physical review. B, v 89(17)
23 May 2014
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design (A, A')B2O6 perovskite oxides with [111] "rock salt"A-site cation order and predict them to be potential high-temperature piezoelectric materials. By selecting bulk perovskites which have a tendency towards only out-of-phase BO6 rotations, we avoid possible staggered ferroelectric to paraelectric phase transitions while also retaining noncentrosymmetric crystal structures necessary for ferro-and piezoelectricity. Using density functional theory calculations, we show that (La, Pr) Al2O6 and (Ce, Pr)Al2O6 display spontaneous polarizations in their polar ground state structures; we also compute the dielectric and piezoelectric constants for each phase. Additionally, we predict the critical phase transition temperatures for each material from first-principles to demonstrate that the piezoelectric responses, which are comparable to traditional lead-free piezoelectrics, should persist to high temperature. These features make the rock salt A-site-ordered aluminates candidates for high-temperature sensors, actuators, or other electronic devices.
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Details
- Title
- Improper ferroelectricity and piezoelectric responses in rhombohedral (A, A') B2O6 perovskite oxides
- Creators
- Joshua Young - Drexel UniversityJames M. Rondinelli - Drexel University
- Publication Details
- Physical review. B, v 89(17)
- Publisher
- Amer Physical Soc
- Number of pages
- 8
- Grant note
- W911NF-12-1-0133 / Army Research Office DE-AC02-06CH11357 / U.S. DOE, Office of Basic Energy Sciences (BES); United States Department of Energy (DOE) OCI-1053575 / National Science Foundation; National Science Foundation (NSF) Extreme Science and Engineering Discovery Environment (XSEDE)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000336750700001
- Scopus ID
- 2-s2.0-84901478685
- Other Identifier
- 991019330795004721
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InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter