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Title: Calculation of metallic and insulating phases of V{sub 2}O{sub 3} by hybrid density functionals

The electronic structure of vanadium sesquioxide V{sub 2}O{sub 3} in its different phases has been calculated using the screened exchange hybrid density functional. The hybrid functional accurately reproduces the experimental electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. We find that a fully relaxed supercell model of the Cr-doped PI phase based on the corundum structure has a monoclinic-like local strain around the substitutional Cr atoms. This is found to drive the PI-PM transition, consistent with a Peierls-Mott transition. The PI phase has a calculated band gap of 0.15 eV, in good agreement with experiment.
Authors:
;  [1] ;  [2]
  1. Department of Engineering, University of Cambridge, Cambridge CB3 0FA (United Kingdom)
  2. Department of Physics, University of Durham, Durham DH1 3LE (United Kingdom)
Publication Date:
OSTI Identifier:
22255175
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; HYBRIDIZATION; MONOCLINIC LATTICES; PARAMAGNETISM; STRAINS; VANADIUM; VANADIUM OXIDES