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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
Affiliation:
[email protected], Kyoto University, Department of Mechanical Engineering and Science, Kyoto, Japan
Shogo Tomoda
Affiliation:
[email protected], Kyoto University, Department of Mechanical Engineering and Science, Kyoto, Japan
Takayuki Kitamura
Affiliation:
[email protected], 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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2010

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