Journal article
Atomic Scale Design of Polar Perovskite Oxides without Second-Order Jahn-Teller Ions
Chemistry of materials, v 25(22), pp 4545-4550
26 Nov 2013
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Demands for low-power and high-efficiency electronic devices have spurred an increased interest in new ferroelectric oxides, which display spontaneous electric polarizations. There are only a few mechanisms, however, capable of producing ordered dipoles in solid-state materials. Using first-principles density functional calculations, we extend the current repertoire and identify the required rotational patterns conducive to "geometric" ferroelectricity in (A,A')B2O6 perovskite oxides with A cation order along [001]-, [111]-, and [110]-directions. For the polar oxides, we show that electric polarizations arise through a geometric, "rotation-induced" mechanism and are greater than those induced by spindriven mechanisms. We also discuss the energetics of each ordered arrangement and explain how competing centrosymmetric phases can lead to potential complications in thin-film growth of these materials. Finally, we generalize these results to a simple set of structural chemistry guidelines, which may be used to design other artificial oxides without inversion symmetry.
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Details
- Title
- Atomic Scale Design of Polar Perovskite Oxides without Second-Order Jahn-Teller Ions
- Creators
- Joshua Young - Drexel UniversityJames M. Rondinelli - Drexel University
- Publication Details
- Chemistry of materials, v 25(22), pp 4545-4550
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 6
- Grant note
- DE-ACO2-06CH11357 / U.S. DOE, Office of Science, Office of Basic Energy Sciences; United States Department of Energy (DOE) W911NF-12-1-0133 / ARO
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000327752500011
- Scopus ID
- 2-s2.0-84888607829
- Other Identifier
- 991019330794504721
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InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary