Rhombohedral-Orthorhombic Morphotropic Phase Boundary in BiFeO3-based Multiferroics: First-Principles Prediction
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SCOPUS
- Title
- Rhombohedral-Orthorhombic Morphotropic Phase Boundary in BiFeO3-based Multiferroics: First-Principles Prediction
- Authors
- Jung-Hoon Lee; Min-Ae Oak; Hyoung J. Choi; Jong Y. Son; Jang, HM
- Date Issued
- 2011-12
- Publisher
- Royal Society of Chemistry
- Abstract
- A pseudo-binary solid solution formed with two structurally dissimilar end members possesses a structural phase boundary, commonly called the morphotropic phase boundary (MPB). Many of the technologically useful piezoelectric oxides exhibit their maximum piezoelectric responses at a characteristic composition that corresponds to the MPB. Here we present a first-principles approach that can predict the existence of the MPB and its unique chemical composition. By evaluating the composition-dependent Kohn-Sham energy for both rhombohedral (R3c) and orthorhombic (Pbnm) phases, we have correctly reproduced the experimentally reported MPB compositions of two BiFeO3(BFO)-based multiferroics having a R3c-Pbnm phase boundary: x = 0.30 for La-modified BFO (Bi1-xLaxFeO3) and x = 0.14 for Sm-modified BFO (Bi1-xSmxFeO3). The present ab initio approach can be exploited as a useful guideline for the compositional design of ferroics having high piezoelectric responses.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/10944
- DOI
- 10.1039/C1JM13582A
- ISSN
- 0959-9428
- Article Type
- Article
- Citation
- JOURNAL OF MATERIALS CHEMISTRY, vol. 22, no. 4, page. 1667 - 1672, 2011-12
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