How the aggregation of oxygen vacancies in rutile based TiO$_{2-\delta}$ phases causes memristive behavior

20 Nov 2015  ·  Heckel Wolfgang, Wehlau Michael, Maisel Sascha B., Frauenheim Thomas, Knaup Jan M., Müller Stefan ·

The results of a comprehensive and systematic ab-initio based ground-state search for the structural arrangement of oxygen vacancies in rutile phase TiO$_2$ provide new insights into their memristive properties. We find that O vacancies tend to form planar arrangements which relax into structures exhibiting metallic behavior... These meta-stable arrangements are structurally akin to, yet distinguishable from the Magn\'eli phase. They exhibit a more pronounced metallic nature, but are energetically less favorable. Our results confirm a clear structure-property relationship between segregated oxygen vacancy arrangement and metallic behavior in reduced oxides. read more

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Materials Science