The size dependence of the ferroelectric properties of BaTiO3 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.
@article{arxiv.cond-mat/0503362,
title = {Finite-size effects in BaTiO3 nanowires},
author = {Gregory Geneste and Eric Bousquet and Javier Junquera and Philippe Ghosez},
journal= {arXiv preprint arXiv:cond-mat/0503362},
year = {2009}
}
Comments
3 pages, 3 figures. Accepted in Applied Physics Letters