ab initio Study of Strain-Induced Ferroelectricity in SrTiO3

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

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/96507

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0506211
 http://arxiv.org/abs/cond-mat/0506211
 Jpn. J. Appl. Phys. vol.44 (2005), pp.7134-7140
 doi:10.1143/JJAP.44.7134

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