Ferroelectricity, nonlinear dynamics, and relaxation effects in monoclinic Sn2P2S6

Phys Rev Lett. 2007 Nov 16;99(20):207601. doi: 10.1103/PhysRevLett.99.207601. Epub 2007 Nov 16.

Abstract

An ab initio-based model of the temperature-induced ferroelectric phase transition in Sn2P2S6 (SPS) as a prototype of an unconventional ferroelectric is developed. The order parameter in SPS is found as the valley line on a total-energy surface of the zone-center fully symmetrical Ag and polar Bu distortions. Significant nonlinear coupling between order parameter and strain is observed. Monte Carlo simulations describe the additional low-temperature rearrangement in polar structure, which appears in domain boundaries, and describe the relaxation phenomena near the ferroelectric phase transition.