First-principles Calculation on Ferroelectricity and Its Coupling Behavior with Mechanical Deformation of Ultrathin PbTiO3 Nanotube

doi:10.3724/SP.J.1077.2014.13301

Abstract

Abstract:

Ferroelectric properties and its coupling behavior with mechanical strain of ultrathin PbTiO₃ nanotubes were investigated by first-principles calculations. The spontaneous polarization still exists in the nanotube despite their sidewalls thinner than the critical thickness at which the thin films lose ferroelectricity, which indicates the absence of an intrinsic critical size of ferroelectricity. Moreover, the total energy of nanotube is lower than that of the thin film. This means that the nanotube structure is energetically more stable than the thin film. In addition, the coupling behavior of ferroelectricity and axial strain is also studied. The axial polarization of nanotube is enhanced by the tensile strain. On the other hand, with the increase of compressive strain, the axial polarization becomes weak and disappears, and the nanotube structure becomes paraelectric state. With the further increase of compressive strain, a vortex type of polarization emerges along the circumferential direction, and the nanotube structure becomes ferroelectric state again. These rich phase transitions in the nanotube structure are induced by the change of covalent Pb-O bond due to the applied strain. Finally, the mechanical strength of PbTiO₃ nanotube is evaluated, and the critical stresses under the tension and compression states are obtained.

Key words: ferroelectric nanotube, PbTiO₃, critical size, First-principles calculation

CLC Number:

TM22

WANG Xiao-Yuan, SHIMADA Takahiro, KITAMURA Takayuki. First-principles Calculation on Ferroelectricity and Its Coupling Behavior with Mechanical Deformation of Ultrathin PbTiO₃ Nanotube[J]. Journal of Inorganic Materials, 2014, 29(3): 309-314.

Figures/Tables 8

Fig. 1 Simulation models of (a) PbO-outside and (b) TiO2-outside nanotubes

Fig. 2 Cohesive energy Ec as a function of nanotube curvature 1/R

Fig. 3 Axial polarization (Pz,) as a function of nanotube curvature 1/R Positive and negative values represent the curvatures of the PbO-outside and TiO2-outside nanotubes, respectively

Fig. 4 Axial polarization (Pz) and toroidal moment (g) of the PbO-outside N=18 nanotube as functions of axial strain (εzz)

Fig. 5 Change in charge density distribution on the PbO layer of PbO-outside N=18 nanotube under axial tensile strain The covalent Pb-O bonds are emphasized by white lines

Fig. 6 Change in charge density distribution on the PbO layer of PbO-outside N=18 nanotube under axial compressive strain The covalent Pb-O bonds are emphasized by white lines

Fig. 7 Relation between the axial stress (σzz) and the axial strain (εzz) in PbTiO3 nanotube

Table1 Critical stress and fracture strain of PbTiO3 nanotube in tension and compression

	Tension	Compression
Critical stress/GPa	7.09	-8.06
Fracture strain	0.06	-0.04

References 22

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First-principles Calculation on Ferroelectricity and Its Coupling Behavior with Mechanical Deformation of Ultrathin PbTiO₃ Nanotube

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