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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

Marek Pasciak  and
Stefano Leoni
Marek Pasciak
Affiliation:
[email protected], Max Planck Institut für Chemische Physik fester Stoffe, Chemistry, Nöthnitzer Strasse 40, Dresden, 01187, Germany
Stefano Leoni
Affiliation:
[email protected], Max Planck Institut für Chemische Physik fester Stoffe, Chemistry, Nöthnitzer Strasse 40, Dresden, 01187, Germany
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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.

Keywords

ferroelectricityphase transformationsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1034 , 2007 , 1034-K07-09
Copyright
Copyright © Materials Research Society 2008

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