Published in

American Institute of Physics, Journal of Applied Physics, 19(116), p. 194105, 2014

DOI: 10.1063/1.4901995

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Sulfur (anion) manipulated highly polar stable ferroelectric perovskite under epitaxial strain

Journal article published in 2014 by Gantsooj Amarsanaa, Dorj Odkhuu, Chang Won Ahn ORCID, Won Chang, Ill Won Kim
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Using first-principles calculations, we show that substitution of sulfur (anion) in the oxygen site of tetragonal potassium niobate perovskite (KNbO3) leads to a highly polar and very stable ferroelectric (FE) state. It was found that KNbO2S possesses a spontaneous polarization of 0.80 C/m2, twice that of the mother FE KNbO3. This variation is due to the large out-of-plane displacements of the substituted anion with respect to the cations. The stability of the FE state is also maintained upon large in-plane tensile strain, and the fast decay rate of FE stability gives rise to an exponential increase in piezoelectric constant (d33).