In:
Japanese Journal of Applied Physics, IOP Publishing, Vol. 52, No. 9S1 ( 2013-09-01), p. 09KF04-
Abstract:
Electron charge density studies of a potassium niobate KNbO 3 perovskite-type crystal have been carried out by analyzing synchrotron radiation X-ray powder diffraction data using a combination of the Rietveld method and the maximum entropy method. The crystal structures of the cubic, tetragonal, orthorhombic, and rhombohedral phases are accurately analyzed associated with the successive ferroelectric phase transitions by taking the multicomponent structures in the ferroelectric phases into account. The electrostatic potential analyses reveal the emergence of electronic polarization arising from the anisotropic covalent bonding on the Nb and O atoms, while no significant electronic polarization is detected on the isolated K ion. Thus, the spontaneous polarization is caused by the ionic displacements of the constituent atoms and the imbalance of the hybrid atomic orbitals on the Nb–O bonding.
Type of Medium:
Online Resource
ISSN:
0021-4922
,
1347-4065
DOI:
10.7567/JJAP.52.09KF04
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
2013
detail.hit.zdb_id:
218223-3
detail.hit.zdb_id:
797294-5
detail.hit.zdb_id:
2006801-3
detail.hit.zdb_id:
797295-7
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