Valley lines on total-energy surfaces for the zone-center distortions of free-standing and in-plane strained SrTiO3 are investigated with a newly developed first-principles structure optimization technique [Jpn. J. Appl. Phys. vol.43 (2004), p.6785]. The results of numerical calculations confirmed that the ferroelectricity is induced, and the Curie temperature is increased, by applying biaxial compressive or tensile strains. Along the distortion, strong nonlinear coupling between the soft- and hard-modes is demonstrated.
@article{arxiv.cond-mat/0506211,
title = {ab initio Study of Strain-Induced Ferroelectricity in SrTiO3},
author = {Takatoshi Hashimoto and Takeshi Nishimatsu and Hiroshi Mizuseki and Yoshiyuki Kawazoe and Atsushi Sasaki and Yoshiaki Ikeda},
journal= {arXiv preprint arXiv:cond-mat/0506211},
year = {2007}
}
Comments
15 pages, 10 figures, submitted to Jpn. J. Appl. Phys