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First-principles Investigation of Edged Ferroelectric PbTiO3 Nanowires and the Role of Axial Strain

Published online by Cambridge University Press:  31 January 2011

Takahiro Shimada ,
Shogo Tomoda  and
Takayuki Kitamura
Takahiro Shimada
Affiliation:
shimada@cyber.kues.kyoto-u.ac.jp, Kyoto University, Department of Mechanical Engineering and Science, Kyoto, Japan
Shogo Tomoda
Affiliation:
shoppechan@t04.mbox.media.kyoto-u.ac.jp, Kyoto University, Department of Mechanical Engineering and Science, Kyoto, Japan
Takayuki Kitamura
Affiliation:
kitamura@kues.kyoto-u.ac.jp, Kyoto University, Department of Mechanical Engineering and Science, Kyoto, Japan
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Abstract

Atomistic and electronic structures of PbTiO3 nanowires with atomically sharp edges consisting of (100)/(010) surfaces using first-principles calculations. Ferroelectricity is enhanced at the PbO-terminated edge in the nanowire because the Pb-O covalent bond that predominates the ferroelectric distortions is partially strengthened. On the other hand, a significant suppression is observed in the TiO2-terminated nanowire. Surprisingly, the smallest (one-unit-cell cross- section) PbO-terminated nanowire can keep ferroelectricity, while ferroelectricity disappears in the TiO2-terminated nanowires with a diameter of smaller than 17 Å. The ferroelectricity is recovered by axial tension, where the thinner nanowire requires the higher critical strain.

Keywords

ferroelectricnanostructureelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1199: Symposium F –Multiferroic and Ferroelectric Materials , 2009 , 1199-F09-09
Copyright
Copyright © Materials Research Society 2010

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