4.8 Article

Metal-Insulator Transition in VO2: A DFT + DMFT Perspective

Journal

PHYSICAL REVIEW LETTERS
Volume 117, Issue 5, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.117.056402

Keywords

-

Funding

  1. Brazilian agency CNPq
  2. Brazilian agency FAPEMIG
  3. Brazilian agency CAPES
  4. NSF [DMR-1405303, DMR-1308141]
  5. Direct For Mathematical & Physical Scien
  6. Division Of Materials Research [1308141] Funding Source: National Science Foundation
  7. Division Of Materials Research
  8. Direct For Mathematical & Physical Scien [1405303] Funding Source: National Science Foundation

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We present a theoretical investigation of the electronic structure of rutile (metallic) and M-1 and M-2 monoclinic (insulating) phases of VO2 employing a fully self-consistent combination of density functional theory and embedded dynamical mean field theory calculations. We describe the electronic structure of the metallic and both insulating phases of VO2, and propose a distinct mechanism for the gap opening. We show that Mott physics plays an essential role in all phases of VO2 : undimerized vanadium atoms undergo classical Mott transition through local moment formation (in the M-2 phase), while strong superexchange within V dimers adds significant dynamic intersite correlations, which remove the singularity of self-energy for dimerized V atoms. The resulting transition from rutile to dimerized M-1 phase is adiabatically connected to the Peierls-like transition, but is better characterized as the Mott transition in the presence of strong intersite exchange. As a consequence of Mott physics, the gap in the dimerized M-1 phase is temperature dependent. The sole increase of electronic temperature collapses the gap, reminiscent of recent experiments.

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