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First Principles Study of Size Effect in BaTiO3 Ultrathin Films

Published online by Cambridge University Press:  01 February 2011

Bo-Kuai Lai ,
Igor Kornev ,
Laurent Bellaiche  and
Greg Salamo
Bo-Kuai Lai
Affiliation:
Physics Department, University of Arkansas, Fayetteville, Arkansas 72701
Igor Kornev
Affiliation:
Physics Department, University of Arkansas, Fayetteville, Arkansas 72701
Laurent Bellaiche
Affiliation:
Physics Department, University of Arkansas, Fayetteville, Arkansas 72701
Greg Salamo
Affiliation:
Physics Department, University of Arkansas, Fayetteville, Arkansas 72701
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Abstract

Properties and phase transition behaviors of ferroelectric thin films that are different from that of their bulk form is usually referred to as size effect. A first-principles-based scheme is used to investigate the effects of four important factors contributing to the size effects in epitaxial (001) BaTiO3 ultrathin films: misfit strain, existence of surface, film thickness, and electrical boundary conditions.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 881: Symposium CC – Coupled Nonlinear Phenomena Modeling and Simulation for Smart, Ferroic and Multiferroic Materials , 2005 , CC5.10
Copyright
Copyright © Materials Research Society 2005

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