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Ab initio and atomistic study of ferroelectricity in copper-doped potassium niobate

: Körbel, S.; Elsässer, C.


Physical Review. B 84 (2011), No.1, Art. 014109, 8 pp.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
Journal Article
Fraunhofer IWM ()

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.