ab initio Study of Strain-Induced Ferroelectricity in SrTiO3

Details ab initio Study of Strain-Induced Ferroelectricity in SrTiO3 ab initio Study of Strain-Induced Ferroelectricity in SrTiO3

2005-06-09

arxiv.org/abs/cond-mat/0506211v1

Jpn. J. Appl. Phys. vol.44 (2005), pp.7134-7140

Physics

Condensed Matter

Materials Science

15 pages, 10 figures, submitted to Jpn. J. Appl. Phys

Scientific paper

10.1143/JJAP.44.7134

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.

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