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

Authors: S. Körbel, and C. Elsässer

Ref.: Phys. Rev. B 84, 014109 (2011)

Abstract: 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.

Citations: 11 (Google scholar)

DOI: 10.1103/PhysRevB.84.014109

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Bibtex:

@article{K_rbel_2011,
	doi = {10.1103/physrevb.84.014109},
	url = {https://doi.org/10.1103%2Fphysrevb.84.014109},
	year = 2011,
	month = {jul},
	publisher = {American Physical Society ({APS})},
	volume = {84},
	number = {1},
	author = {Sabine Körbel and Christian Elsässer},
	title = {$\less$i$\greater$Ab initio$\less$/i$\greater$and atomistic study of ferroelectricity in copper-doped potassium niobate},
	journal = {Physical Review B}
}