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The atomistic and electronic structures of ${\text{PbTiO}}_{3}$ nanowires with characteristic edges consisting of (100) and (010) surfaces and the crucial role of axial tensile strain on ferroelectricity have been investigated by means of ab initio density-functional theory calculations. Ferroelectricity is enhanced at the edge of the PbO-terminated nanowire because the Pb-O covalent bond that predominates ferroelectric distortions is locally strengthened. On the other hand, a considerable suppression is found in the ${\text{TiO}}_{2}$-terminated nanowire, caused by the charge transfer from the Pb-O site to the Ti-O site. Surprisingly, the smallest PbO-terminated nanowire with a cross section of only one-unit cell can possess ferroelectricity while ferroelectricity disappears in the ${\text{TiO}}_{2}$-terminated nanowires with a cross section smaller than four-by-four cells (diameter of about 17 \AA{}). However, ferroelectricity is recovered by axial tension, where smaller nanowires require larger critical strains.

physical review b

<i>Ab initio</i>study of ferroelectricity in edged<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>PbTiO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>nanowires under axial tension

Ab initiostudy of ferroelectricity in edgedPbTiO3nanowires under axial tension