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Interatomic potentials for strontium titanate: An assessment of their transferability and comparison with density functional theory

: Benedek,N.A.; Chua, A.L.-S.; Elsässer, C.; Sutton, A.P.; Finnis, M.W.


Physical Review. B 78 (2008), No.6, Art. 064110, 13 pp.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
European Commission EC
FP6-NMP; 13862; INCEMS
Journal Article
Fraunhofer IWM ()
grain and twin boundaries; solid surface; solid-solid interface

The technological importance of polycrystalline strontium titanate (SrTiO3) is directly linked to its interfacial and grain boundary properties, which are at present poorly understood. A complete understanding (including links with experiment) requires information from many length scales, including electronic and atomistic, up to microstructural and macroscopic. In addition, the size and complexity of many general grain boundaries makes first-principles simulations prohibitively expensive. We have tested the ability of a number of interatomic potentials from the literature to accurately describe at least the structures of some simple grain boundaries in SrTiO3. The potentials we have tested are of three types: rigid ion model with either fixed formal or partial charges and shell model. We have also performed a detailed density functional theory (DFT) study of the same boundaries and used this data (interface structures and energies) to validate the interatomic potentials. Our conclusion is that none of the potentials can reproduce the energy ordering of the boundaries predicted by the DFT calculations. The boundary structures produced by some of the potentials do however agree reasonably well with the DFT structures. We discuss the implications of our findings for ionic oxide grain boundary research and critically examine the rigid ion and shell model approximations.