Ground-state structure of KNbO$_3$/KTaO$_3$ superlattices: Array of nearly independent ferroelectrically ordered planes

TL;DR

This study uses first-principles calculations to show that KNbO$_3$/KTaO$_3$ superlattices develop a quasi-two-dimensional ferroelectric ground state with polarization confined to KNbO$_3$ layers, becoming nearly independent as layer separation increases.

Contribution

First-principles analysis of superlattice structures reveals a transition to nearly independent ferroelectric planes at larger layer separations.

Findings

Ground state is a quasi-two-dimensional ferroelectric with polarization in KNbO$_3$ layers.

Interaction between polarized layers decreases exponentially with distance.

Superlattices with larger n exhibit nearly independent ferroelectric planes.

Abstract

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 $n$.