Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems
Abstract:The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization framework combined with the density-functional theory approach to determine the stable configuration of atomic species on a hexagonal plane. We show that the optimized structure of 2D Cu-Au exhibits the hexagonal lattice of a hexagonal ring of Cu atoms containing one Au atom, wh… Show more
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