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首页> 外文期刊>Physica status solidi, B. Basic research >Ground-state structure of KNbO_3/KTaO_3 superlattices: Array of nearly independent ferroelectrically ordered planes
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Ground-state structure of KNbO_3/KTaO_3 superlattices: Array of nearly independent ferroelectrically ordered planes

机译:KNbO_3 / KTaO_3超晶格的基态结构:几乎独立的铁电有序平面的阵列

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摘要

Phonon spectra of the paraelectric phase, structure and distribution of polarization in the polar ground state, and energies of ferroelectrically and antiferroelectrically ordered phases were calculated for stress-free (KNbO_3)1(KTaO_3)n superlattices (n=1–7) from first principles within the density-functional theory. Quasi-two-dimensional ferroelectric state with the polarization localized in the KNbO_3 layer was revealed to be the ground state for the superlattices with n≥2. The interaction between these polarized layers decreases exponentially with increasing the interlayer distance, and the ground-state structure transforms to an array of nearly independent ferroelectrically ordered planes at large n.
机译:从第一开始计算无应力(KNbO_3)1(KTaO_3)n超晶格(n = 1-7)的顺电声子谱,极化基态极化结构和极化分布以及铁电和反铁电有序相的能量密度泛函理论中的原理对于n≥2的超晶格,极化位于KNbO_3层的准二维铁电态被证明是基态。这些极化层之间的相互作用随着层间距离的增加而呈指数下降,并且基态结构转换为大n处几乎独立的铁电有序平面的阵列。

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