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摘要
The ferroelectric [001], [011], and [111] instabilities in KNbO3 with up to 12.5 mol% Cu on K or Nb sites, respectively, are investigated using both ab initio density-functional theory and classical interatomic potentials. A doping level of only about 2-4 mol% Cu on K sites enhances the ferroelectric instabilities and induces a morphotropic phase boundary, while Cu on Nb sites decreases the ferroelectric energies without changing their relative order.
- 出版日期2011-7-26
