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Title: Realization of a reversible switching in TaO{sub 2} polymorphs via Peierls distortion for resistance random access memory

Transition-metal-oxide based resistance random access memory (RRAM) is a promising candidate for next-generation universal non-volatile memories. Searching and designing appropriate materials used in the memories becomes an urgent task. Here, a structure with the TaO{sub 2} formula was predicted using evolutionary algorithms in combination with first-principles calculations. This triclinic structure (T-TaO{sub 2}) is both energetically and dynamically more favorable than the commonly believed rutile structure (R-TaO{sub 2}). The metal-insulator transition (MIT) between metallic R-TaO{sub 2} and T-TaO{sub 2} (band gap: 1.0 eV) is via a Peierls distortion, which makes TaO{sub 2} a potential candidate for RRAM. The energy barrier for the reversible phase transition is 0.19 eV/atom and 0.23 eV/atom, respectively, suggesting low power consumption for the resistance switch. The present findings about the MIT as the resistance-switch mechanism in Ta-O system will stimulate experimental work to fabricate tantalum oxides based RRAM.
Authors:
;  [1] ;  [2] ;  [1] ;  [3] ;  [2]
  1. School of Materials Science and Engineering, Beihang University, Beijing 100191 (China)
  2. (China)
  3. Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191 (China)
Publication Date:
OSTI Identifier:
22412749
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; ATOMS; DIFFUSION BARRIERS; ELECTRIC CONDUCTIVITY; EV RANGE; PHASE TRANSFORMATIONS; POTENTIALS; RANDOMNESS; RUTILE; TANTALUM OXIDES; VOLATILITY