Journal of the Ceramic Society of Japan
Online ISSN : 1348-6535
Print ISSN : 1882-0743
ISSN-L : 1348-6535
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Polarization degradation and oxygen-vacancy rearrangement in Mn-doped BaTiO3 ferroelectrics ceramics
Yuki ICHIKAWAYuuki KITANAKATakeshi OGUCHIYuji NOGUCHIMasaru MIYAYAMA
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2014 Volume 122 Issue 1426 Pages 373-380

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Abstract

Effects of defect structures on polarization hysteresis properties have been investigated for Mn-doped BaTiO3 ceramics. The polarization hysteresis loops are found to strongly depend not only on the oxygen vacancy concentration ([VO••]) but also on the majority-acceptor (Mn3+) concentration. Density functional theory (DFT) calculations show that the association of VO•• with Mn3+ and the following alignment of the defect dipole (VO••–Mn3+) along Ps (spontaneous polarization) provide an energetically favorable defect structure due to the lowering in energy of the Mn-3dz2 electron. It is concluded that the double-hysteresis-like loop (P-Edouble) observed with the high concentrations of VO•• and Mn3+ originates from the reversible switching of a 90° domain structure stabilized by the formation of the VO••–Mn3+ // Ps configuration.

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© 2014 The Ceramic Society of Japan
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