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Title: Relevance of non-equilibrium defect generation processes to resistive switching in TiO{sub 2}

First principles calculations are employed to identify atomistic pathways for the generation of vacancy-interstitial pair defects in TiO{sub 2}. We find that the formation of both oxygen and titanium defects induces a net dipole moment indicating that their formation can be assisted by an electric field. We also show that the activation barrier to formation of an oxygen vacancy defect can be reduced by trapping of holes which may be injected by the electrode. The calculated activation energies suggest that generation of titanium defects is more favorable than generation oxygen defects although activation energies in both cases are relatively high (>3.3‚ÄČeV). These results provide much needed insight into an issue that has been widely debated but for which little definitive experimental information is available.
Authors:
;  [1]
  1. Department of Physics, University of York, Heslington, York YO10 5DD (United Kingdom)
Publication Date:
OSTI Identifier:
22492773
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 13; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACTIVATION ENERGY; DIPOLE MOMENTS; ELECTRIC FIELDS; ELECTRODES; EV RANGE; HOLES; OXYGEN; TITANIUM; TITANIUM OXIDES; TRAPPING; VACANCIES