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- W1983173674 abstract "Using first-principles calculations, we have studied the electronic structures, the relaxation energy and the bonding mechanism of SrBi2B2O9 (B=Ta,Nb). Unlike the case of prototype perovskites, the covalent bonding between cations and oxygen of SrBi2B2O9 (B=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." @default.
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- W1983173674 date "2009-03-01" @default.
- W1983173674 modified "2023-09-27" @default.
- W1983173674 title "Bonding mechanism and relaxation energy of (): First-principles study" @default.
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- W1983173674 doi "https://doi.org/10.1016/j.jpcs.2009.02.012" @default.
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