ab initio Study of Strain-Induced Ferroelectricity in SrTiO3
نویسندگان
چکیده
Valley lines on total-energy surfaces for the zone-center distortions of freestanding and in-plane strained SrTiO3 are investigated with a newly developed first-principles structure optimization technique [Jpn. J. Appl. Phys. 43 (2004), 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 softand hard-modes is demonstrated.
منابع مشابه
Response of semi-empirical and AB initio methods to angle strain and conjugation effects in (Z,Z,Z)-Cycloocta-1,3,5-triene
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