Dresden 2017 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 77: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - VI (joint session DS, HL, MA, MM, O, TT, organized by O)

TT 77.4: Talk

Thursday, March 23, 2017, 17:00–17:15, GER 38

Interface Structure Prediction using the Ab Initio Random Structure Searching Method — •Georg Schusteritsch and Chris Pickard — Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, U.K.

First-principles structure prediction of bulk materials is now routinely performed, however the field of predicting the atomic structure of interfaces is still in its infancy. A detailed understanding of and ability to predict the atomic structure of interfaces is however of crucial importance for many technologies. Interfaces are very hard to predict due to the complicated geometries, crystal orientations and possible non-stoichiometric conditions involved and provide a major challenge to structure prediction. We present here the ab initio random structure searching (AIRSS) method and how it can be used to predict the structure of interfaces. Our method relies on generating random structures in the vicinity of the interface and relaxing them within the framework of density functional theory. The method is simple, requiring only a small set of parameters, and can be efficiently run on modern parallel computer architectures. We focus here on the prediction of grain boundaries, but application to heterostructure interfaces is straightforward. Examples for several grain boundary defects in technologically important materials will be presented: In particular grain boundaries in graphene, the prototypical two-dimensional material will be discussed, alongside with examples of grain boundaries in transition metal oxides, such as SrTiO3 and TiO2.