AB-INITIO CALCULATIONS OF RHOMBOHEDRAL BaTiO₃ (111) SURFACE COMBINED WITH GRAPHENE FILMS

Thin films of ABO₃ perovskite ferroelectrics are important for many industrial applications, i.e., high-capacity memory cells, catalysis, optical waveguides, and integrated optics. The use of BaTiO₃ for these industries and products is due to the variety of its surface structure and, accordingly, its electronic and chemical properties. Calculations of the surface characteristics of BaTiO₃ from the first principles are useful for understanding processes that play a crucial role, such as surface reaction chemistry, surface phenomena, and adsorption surfaces. This study examined theoretical calculations related to the relaxed atomic structures of the surface of BaTiO₃ (111).

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