Rhombohedral-orthorhombic morphotropic phase boundary in BiFeO 3-based multiferroics: First-principles prediction

Jung Hoon Lee, Min Ae Oak, Hyoung Joon Choi, Jong Yeog Son, Hyun Myung Jang

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50 Citations (Scopus)


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 BiFeO 3(BFO)-based multiferroics having a R3c-Pbnm phase boundary: x = 0.30 for La-modified BFO (Bi 1-xLa xFeO 3) and x = 0.14 for Sm-modified BFO (Bi 1-xSm xFeO 3). The present ab initio approach can be exploited as a useful guideline for the compositional design of ferroics having high piezoelectric responses.

Original languageEnglish
Pages (from-to)1667-1672
Number of pages6
JournalJournal of Materials Chemistry
Issue number4
Publication statusPublished - 2012 Jan 28

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Chemistry


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