Ab initio density functional theory study of strain effects on ferroelectricity at PbTiO₃ surfaces

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Yoshitaka Umeno,^1,2 Takahiro Shimada,² Takayuki Kitamura,² and Christian Elsässer^1,3
¹IZBS, University of Karlsruhe, Kaiserstrasse 12, 76131 Karlsruhe, Germany
²Graduate School of Engineering, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan
³Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstrasse 11, 79108 Freiburg, Germany

Received 13 August 2006; revised 1 October 2006; published 15 November 2006

ThePbTiO₃ (001) surface structure with ferroelectric (FE) polarization parallel tothe surface and its response to tangential strain have beenstudied using ab initio density functional theory calculations with thelocal density approximation. We find [110]-oriented ferroelectricity is more stablethan [100]-oriented under zero and nonzero strain in both TiO₂and PbO terminations. Tensile strain enhances the FE distortion andsuppresses the antiferrodistortive rotation, while the opposite trend is foundunder compression. The FE polarization direction alters with respect tothe variation of the uniaxial strain owing to the preferenceof the polarization along the longer axis of rectangular lattices.The sensitivity of the FE rotation significantly differs depending onthe layer at PbO-terminated c(2×2) surface, leading to the variationof polarization directions among the layers under uniaxial strain.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.74.174111
DOI:	10.1103/PhysRevB.74.174111
PACS:	77.55.+f; 77.80.-e; 77.84.Dy; 68.35.Bs 77.55.+f Dielectric thin films 77.80.-e Ferroelectricity and antiferroelectricity 77.84.Dy Dielectric, piezoelectric, and ferroelectric niobates, titanates, tantalates, PZT ceramics, etc 68.35.Bs Structure of clean solid surfaces (reconstruction) YEAR: 2006
KEYWORDS:	lead compounds, ferroelectric materials, ab initio calculations, density functional theory, stress effects, ferroelectricity, surface structure, dielectric polarisation, distortion

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