The results of a comprehensive and systematic ab-initio based ground-state search for the structural arrangement of oxygen vacancies in rutile phase TiO2 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.
@article{arxiv.1509.08412,
title = {How the aggregation of oxygen vacancies in rutile based TiO$_{2-\delta}$ phases causes memristive behavior},
author = {Wolfgang Heckel and Michael Wehlau and Sascha B. Maisel and Thomas Frauenheim and Jan M. Knaup and Stefan Müller},
journal= {arXiv preprint arXiv:1509.08412},
year = {2015}
}
Comments
6 pages, 5 figures, corrected typos, enhanced phrasing and clarity