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

Abstract

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 Magnéli 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.

6 pages, 5 figures, corrected typos, enhanced phrasing and clarity

References in corpus (5)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
• A study of Ti${}_n$O${}_{2n-1}$ Magnéli phases using Density Functional Theory
• A permutation invariant collective variable to track and drive vacancy dynamics in simulations of solids

Cited by in corpus (2)

• Detection of confined current paths on oxide surfaces by local-conductivity atomic force microscopy with atomic resolution
• Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO${}_2$