Finite-size effects in BaTiO3 nanowires

Abstract

The size dependence of the ferroelectric properties of BaTiO${}_3$ nanowires is studied from first-principles. We show that the ferroelectric distortion along the wire axis disappears below a critical diameter of about 1.2 nm. This disappearance is related to a global contraction of the unit cell resulting from low atomic coordinations at the wire surface. It is shown that a ferroelectric distortion can be recovered under appropriate tensile strain conditions.

3 pages, 3 figures. Accepted in Applied Physics Letters

References in corpus (7)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Physics of thin-film ferroelectric oxides
• Lattice dynamics of BaTiO3, PbTiO3 and PbZrO3: a comparative first-principles study
• Ab-initio study of BaTiO3 surfaces
• Ultrathin films of ferroelectric solid solutions under residual depolarizing field
• First-principles calculation of the band offset at BaO/BaTiO${}_3$ and SrO/SrTiO${}_3$ interfaces

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• Theory of polarization textures in crystal supercells
• Spontaneous flexoeffect in nanoferroics
• Appearance of ferroelectricity in BaO nanowires
• Ferroelectric nano-traps for polar molecules