Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1518006 | Journal of Physics and Chemistry of Solids | 2009 | 6 Pages |
Abstract
Using first-principles calculations, we have studied the electronic structures, the relaxation energy and the bonding mechanism of SrBi2B2O9SrBi2B2O9 (B=Ta,NbB=Ta,Nb). Unlike the case of prototype perovskites, the covalent bonding between cations and oxygen of SrBi2B2O9SrBi2B2O9 (B=Ta,NbB=Ta,Nb) does not directly stabilize their ferroelectric phase through reducing their total energy. Whereas, the ferroelectric stability of SBN and SBT is determined by a large relaxation energy derived from a larger distortion along with their phase transition. The origin of the spontaneous polarization of the materials is also briefly discussed in our present work.
Related Topics
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Authors
H.B. Shu, L.Z. Sun, X.L. Zhong, J.B. Wang, Y.C. Zhou,