Issue 4, 2012
From the journal:

Journal of Materials Chemistry

Rhombohedral–orthorhombic morphotropic phase boundary in BiFeO3-based multiferroics: first-principles prediction

Jung-Hoon Lee,a   Min-Ae Oak,a   Hyoung Joon Choi,*b   Jong Yeog Sonc  and  Hyun Myung Jang*ad  

* Corresponding authors

a Department of Materials Science and Engineering, and Division of Advanced Materials Science, Pohang University of Science and Technology (POSTECH), Pohang, Korea
E-mail: hmjang@postech.ac.kr
Fax: +82-54-279-5223
Tel: +82-54-279-2138

b Department of Physics and IPAP, Yonsei University, Seoul, Korea
E-mail: h.j.choi@yonsei.ac.kr
Fax: +82-2-392-1592
Tel: +82-2-2123-2608

c Department of Applied Physics, College of Applied Science, Kyung Hee University, Suwon, Korea

d Department of Physics, Pohang University of Science and Technology (POSTECH), Pohang, Korea

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.

Graphical abstract: Rhombohedral–orthorhombic morphotropic phase boundary in BiFeO3-based multiferroics: first-principles prediction

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Article information

DOI
https://doi.org/10.1039/C1JM13582A
Article type
Paper
Submitted
27 Jul 2011
Accepted
09 Nov 2011
First published
01 Dec 2011

J. Mater. Chem., 2012,22, 1667-1672

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Rhombohedral–orthorhombic morphotropic phase boundary in BiFeO3-based multiferroics: first-principles prediction

J. Lee, M. Oak, H. J. Choi, J. Y. Son and H. M. Jang, J. Mater. Chem., 2012, 22, 1667 DOI: 10.1039/C1JM13582A

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