Resistive random access memory (ReRAM) is a promising next-generation device. However, the mechanism of the resistive switching is still under debate. In the resistive switching metal oxides, it has been generally known that oxygen vacancies are the mobile species and that the conducting filaments (CFs) are composed of the concentrated oxygen vacancies. The atomistic behavior of these concentrated oxygen vacancies is expected to be different from that of an isolated oxygen vacancy, but it has not been intensively considered in most studies. Therefore, we performed ab initio calculations on a model system of Pt/TiO2/Ti device to elucidate the characteristics of the oxygen vacancies, such as the cohesive energy, oxidation number, and diffusion barrier energy, according to the concentration and configuration of the oxygen vacancies.
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