The Structure and Stability of Twist Boundaries in SrTiO3 First Principles

Abstract

A first principles density funtional computational method has been used to investigate the atomic stucture and energy of various distinct forms of the s = 5(001) twist grain boundary in SrTiO3. The study focuses on four non-stoichiometric geometries which are all found to be stable to be the most stable. The grain boundary energies are computed as a function of TiO2 chemical potential and these define the limits of stability. The computed volume expansions are consistent with experimental observation and the in plane relaxations lower the boundary symmetry.

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Correspondence to Roope K. Astala.

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Astala, R.K., Bristowe, P.D. The Structure and Stability of Twist Boundaries in SrTiO3 First Principles. MRS Online Proceedings Library 718, 117 (2002). https://doi.org/10.1557/PROC-718-D11.7

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