Ground-state structure of KNbO${}_3$/KTaO${}_3$ superlattices: Array of nearly independent ferroelectrically ordered 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 $n$.

7 pages, 3 figures, 4 tables

References in corpus (2)

• Ferroelectricity in ultra-thin perovskite films
• First-principles study of competing ferroelectric and antiferroelectric instabilities in BaTiO3/BaO superlattices

Cited by in corpus (4)

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• Piezoelectric properties of ferroelectric perovskite superlattices with polar discontinuity
• Piezoelectric properties of II-IV/I-V and II-IV/III-III ferroelectric perovskite superlattices
• Ferroelectricity and antiferroelectricity in the BaS-PbS system with the rocksalt structure