KNbO $_3$ / KTaO $_3$超晶格的基态结构：几乎独立的铁电有序平面阵列
Ground-state structure of KNbO$_3$/KTaO$_3$ superlattices: Array of nearly independent ferroelectrically ordered planes
摘要：
用密度泛函理论的第一性原理计算了无应力（KNbO $_3$）$_1$（KTaO $_3$）$_n$超晶格（$n = {}$ 1- 7）顺电相的声子谱、极性基态的结构和极化分布以及铁电和反铁电有序相的能量.准二维铁电态的极化局域在KNbO $_3$层被揭示为超晶格与$n \ge 2$的基态。这些极化层之间的相互作用随着层间距离的增加呈指数下降，并且基态结构转变为大$n$下几乎独立的铁电有序平面阵列。
英文摘要：
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 $n \ge 2$. 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 $n$.
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