ab initio Study of Strain-Induced Ferroelectricity in SrTiO3

Abstract

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.

arXiv comment15 pages, 10 figures, submitted to Jpn. J. Appl. Phys

References in corpus (4)

• Separable Dual Space Gaussian Pseudo-potentials
• Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles
• First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO3
• Ab initio Study of Valley Line on a Total-Energy Surface for Zone-Center Distortions of Ferroelectric Perovskite Oxides BaTiO3 and PbTiO3

Cited by in corpus (4)

• Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO${}_3$
• Systematic {\em ab initio} study of the phase diagram of epitaxially strained SrTiO${}_3$
• Ferroelectricity in [111]-oriented epitaxially strained SrTiO${}_3$ from first principles
• Metastability effects in strained and stressed SrTiO3 films