Atomistic treatment of depolarizing energy and field in ferroelectric nanostructures
I. Ponomareva, I. I. Naumov, I. Kornev, Huaxiang Fu, L. Bellaiche
Abstract
An atomistic approach allowing an accurate and efficient treatment of depolarizing energy and field in any low-dimensional ferroelectric structure is developed. Application of this approach demonstrates the limits of the widely used continuum model (even) for simple test cases. Moreover, implementation of this approach within a first-principles-based model reveals an unusual phase transition -- from a state exhibiting a spontaneous polarization to a phase associated with a toroid moment of polarization -- in a ferroelectric nanodot for a critical value of the depolarizing field.
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