期刊
JOURNAL OF MATERIALS CHEMISTRY
卷 22, 期 4, 页码 1667-1672出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1jm13582a
关键词
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资金
- Brain Korea 21 Project
- WCU (World Class University) through the National Research Foundation (NRF)
- Ministry of Education, Science and Technology of Korea [R31-2008-000-10059-0]
- KISTI Supercomputing Center [KSC-2011-C1-03]
- National Research Foundation of Korea [과C6A2006, R31-2012-000-10059-0] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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.
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