Surface of Strontium Titanate

R. Herger, P. R. Willmott, O. Bunk, C. M. Schlepütz, B. D. Patterson, and B. Delley
Phys. Rev. Lett. 98, 076102 – Published 15 February 2007

Abstract

We report the first complete determination, using surface x-ray diffraction, of the surface structure of TiO2-terminated SrTiO3(001), both at room temperature in vacuum, and also hot, under typical conditions used for thin film growth. The cold structure consists of a mixture of a (1×1) relaxation and (2×1) and (2×2) reconstructions. The latter disappear over several minutes upon heating. The structures are best modeled by a TiO2-rich surface similar to that proposed by Erdman et al. [Nature (London) 419, 55 (2002).]. Both reconstructions have been shown by density functional theory to be energetically favorable. The calculated (1×1) surface energy is higher, indicating that it may be a disordered mixture of the reconstructions. Atomic displacements are significant down to three unit cells, which may have important implications on possible surface ferroelectric phenomena in SrTiO3.

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  • Received 22 November 2006

DOI:https://doi.org/10.1103/PhysRevLett.98.076102

©2007 American Physical Society

Authors & Affiliations

R. Herger, P. R. Willmott*, O. Bunk, C. M. Schlepütz, and B. D. Patterson

  • Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen, Switzerland

B. Delley

  • Condensed Matter Theory Group, Paul Scherrer Institut, CH-5232 Villigen, Switzerland

  • *Electronic address: philip.willmott@psi.ch

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Issue

Vol. 98, Iss. 7 — 16 February 2007

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