Issue 38, 2021

Enhanced polarization in epitaxially strained monoclinic potassium niobate for lead-free electromechanical applications

Abstract

To further our understanding of how complex anisotropic structure–property relationships may be rationalized by their local atomic arrangements in ferroelectric materials, using the newly found metastable monoclinic Pm phase of potassium niobate (KNbO3) as an example, we perform first-principles density-functional (perturbation) theory calculations to understand how applied epitaxial strain may influence their structural, thermodynamic, electronic, and (anisotropic) polarization properties in polar KNbO3 polymorphs – a potential contender for Pb-free piezoelectric applications. Here, we find that the displacement of the center metal cation (niobium, Nb) relies on more complex anisotropic properties than the commonly used isotropic scalar quadratic elongation, 〈λ〉 for the monoclinic Pm phase, showing an anisotropic nonlinear relationship between εgap and 〈λ〉. We also show how anisotropic ferroelectric distortion under strain may strongly influence the direction-dependent chemical bonding character in monoclinic KNbO3. Lastly, building on the isotropic 〈λ〉 index, we propound a revised definition of this key structural descriptor – the modified bond elongation index ([small lambda, Greek, macron]i), which contains vectorial structural information. Using [small lambda, Greek, macron]i, we successfully rationalize and demonstrate the linear dependency of direction-dependent Ps on [small lambda, Greek, macron]i for strained KNbO3 polymorphic phases.

Graphical abstract: Enhanced polarization in epitaxially strained monoclinic potassium niobate for lead-free electromechanical applications

Supplementary files

Article information

Article type
Paper
Submitted
09 Jul 2021
Accepted
17 Aug 2021
First published
20 Aug 2021

J. Mater. Chem. C, 2021,9, 13420-13431

Enhanced polarization in epitaxially strained monoclinic potassium niobate for lead-free electromechanical applications

W. Hwang, J. Lee and A. Soon, J. Mater. Chem. C, 2021, 9, 13420 DOI: 10.1039/D1TC03191K

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