A study of TiO Magnéli phases using Density Functional Theory
arXiv:1406.3746 · doi:10.1103/PhysRevB.90.035213
Abstract
Defects in the rutile TiO structures have been extensively studied, but the intrinsic defects of the oxygen deficient TiO phases have not been given the same amount of consideration. Those structures, known as Magnéli phases, are characterized by the presence of ordered planes of oxygen vacancies, also known as shear-planes, and it has been shown that they form conducting channels inside TiO-based memristor devices. Memristors are excellent candidates for a new generation of memory devices in the electronics industry. In this paper we present DFT-based electronic structure calculations for TiO Magnéli structures using PBESol+U ( eV) and HSE functionals, showing that intrinsic defects present in these structures are responsible for the appearance of states inside the bandgap, which can act as intrinsic dopants for the enhanced conductivity of TiO memristive devices.
arXiv comment7 pages, 31 figures, 4 tables
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Cited by in corpus (6)
- Magneli-Phases in Anatase Strongly Promote Co-Catalyst-Free Photocatalytic Hydrogen Evolution
- Magneli phases doped with Pt for photocatalytic hydrogen evolution
- Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO
- How the aggregation of oxygen vacancies in rutile based TiO phases causes memristive behavior
- Electronic and magnetic properties of the TiO Magnéli phase
- DFT+U simulation of the TiO-TiO interface