Calculation of metallic and insulating phases of V2O3 by hybrid density functionals

Guo, Yuzheng; Clark, Stewart J.; Robertson, John

doi:10.1063/1.4863325

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals

Guo, Yuzheng; Clark, Stewart J.; Robertson, John

Authors

Yuzheng Guo

Professor Stewart Clark s.j.clark@durham.ac.uk
Professor

John Robertson

Abstract

The electronic structure of vanadium sesquioxide V2O3 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.

Citation

Guo, Y., Clark, S. J., & Robertson, J. (2014). Calculation of metallic and insulating phases of V2O3 by hybrid density functionals. The Journal of Chemical Physics, 140(5), Article 054702. https://doi.org/10.1063/1.4863325

Journal Article Type	Article
Acceptance Date	Jan 14, 2014
Online Publication Date	Feb 3, 2014
Publication Date	Feb 7, 2014
Deposit Date	Jun 3, 2014
Publicly Available Date	Jun 4, 2014
Journal	Journal of Chemical Physics
Print ISSN	0021-9606
Electronic ISSN	1089-7690
Publisher	American Institute of Physics
Peer Reviewed	Peer Reviewed
Volume	140
Issue	5
Article Number	054702
DOI	https://doi.org/10.1063/1.4863325
Related Public URLs	https://arxiv.org/ftp/arxiv/papers/1303/1303.5320.pdf

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Copyright Statement
© 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Guo, Yuzheng, Clark, Stewart J. and Robertson, John (2014) Calculation of metallic and insulating phases of V2O3 by hybrid density functionals, The Journal of Chemical Physics, 140, 054702 and may be found at http://dx.doi.org/10.1063/1.4863325.