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.

Effects of the surface charge screening and temperature on the vortex domain patterns of ferroelectric nanodots

“…14,15 Large quantities of theoretical approaches, i.e., thermodynamic modeling, atomistic level simulations, and first-principle calculations, etc., are focused on studying properties of ferroelectric nanostructures, and want to reveal the finite size effect on ferroelectricity, domain structure and related properties. [16][17][18][19][20][21][22] Recent theoretical simulations and experimental results have shown that ferroelectric nanostructures can exhibit toroidal order of ferroelectric domains. [23][24][25][26][27][28] This so-called vortex domain structure (VDS) is likely to be induced by strong geometric confinements or coupling between order parameters.…”

General approach for the description of size effects in ferroelectric nanosystems

“…It is worth to note the enormous achievements of both the phenomenological [14] and microscopic [15] theories, their recent advances in different fields like the description of nanorods [16,17], size effects in thin films [18,19], ferroelectric nanoparticles [20][21][22]; flexoelectric effect influence on the intrinsic properties [23,24] and response [25][26][27] of the nanosystems; the developed analytical model accounting for depolarization field as well as the formation of misfit dislocations [28][29][30]. However, despite this progress, the phenomenological theory lacks a general method, suitable for the solution of vast variety of different problems of ferroics description.…”

Size effects and depolarization field influence on the phase diagrams of cylindrical ferroelectric nanoparticles

“…The ferroelectric phase was studied in ferroelectric nanowires, nanotubes and nanorods [1], [2], [3], [4], [5]. It is appeared that nanorods and nanowires posses such polar properties as remnant polarization and piezoelectric hysteresis [1], [2], [5].…”