Cluster model calculations with non-local screening channels of metallic and insulating VO2

Abstract

We studied the changes in the electronic structure of VO2 across the metal-insulator transition. The main technique was cluster model calculations with non-local screening channels. The calculation included a screening from a coherent state at the Fermi level in the metallic phase, and a screening from a Hubbard charge fluctuation within the V-V dimmer in the insulating phase. The calculation results are compared to previous photoemission and X-ray absorption spectra. The coherent feature at the Fermi level in the metallic phase is due to the coherent screening. But the Hubbard screened state in the insulating phase appears at higher energies opening the band gap. The changes in the electronic structure of VO2 are thus related to the non-local screening channels.

Accepted in Phys. Rev. B

References in corpus (2)

• Orbital-assisted metal-insulator transition in VO${}_2$
• Bulk screening in core level photoemission from Mott-Hubbard and Charge-Transfer systems

Cited by in corpus (5)

• Optical properties of correlated materials -- Generalized Peierls approach and its application to VO2
• Photoemission evidence for a Mott-Hubbard metal-insulator transition in VO${}_2$
• Materials Design using Correlated Oxides: Optical Properties of Vanadium Dioxide
• Optical response of metallic and insulating VO2 calculated with the LDA approach
• Electron Correlation driven Metal-Insulator transition in Strained and Disordered VO2 films