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Microscopic Mechanism and Domain Formation in the Paraelectric to Ferroelectric Phase Transitions in BaTiO3
Published online by Cambridge University Press: 01 February 2011
Abstract
A design approach to ferroelectric materials critically depends on an accurate description of the microscopic features associated with paraelectric-to-ferroelectric phase transitions. The fine structures of domains, domain walls, and domain boundary dynamics as well as a precise understanding of local atomic displacements can be accessed using adequate potential models based on ab initio calculations and advanced molecular dynamics simulations. For BaTiO3 a complex scenario of microscopic domains in the paraelectric (cubic) phase and in the ferroelectric (tetragonal) phase is obtained. Therein, the static and dynamic role of domain/antidomain features, as well as their dependence on Ti displacements around the <111> manifold is clearly emerging.
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- Copyright © Materials Research Society 2008