SXRD Charge Density of KNbO3 Ferroelectric Perovskite
FERROELECTRICS(2014)
摘要
The electrostatic potential distributions of KNbO3 ferroelectric perovskite are experimentally evaluated by analyzing synchrotron radiation X-ray powder diffraction (SXRD) data using the Rietveld method and the maximum entropy method. The electric field distribution calculated by taking the gradient of the electrostatic potential distribution in the polar direction reveals the emergence of electronic polarization arising from the anisotropic covalent bonding on the Nb-O bonds. The SXRD electron charge density studies demonstrate that the K ion makes little contribution to the electronic polarization in all ferroelectric phases of KNbO3.
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关键词
synchrotron radiation,electronic polarization,spontaneous polarization,powder diffraction,electrostatic potential,maximum entropy method,KNbO3,electron charge density
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