2006/01/26 by R. J. O. Mossanek, Mossanek, R. J. O., M. Abbate +1
Engineering · Materials Science · #FOS: Physical sciences #Gas Sensing Nanomaterials and Sensors #Strongly Correlated Electrons (cond-mat.str-el) #Transition Metal Oxide Nanomaterials
paper · pdf · doi:10.48550/arxiv.cond-mat/0601611
openalex publication_date 2006/01/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 delocalized state at the Fermi level in the metallic phase, and a screening from the neighboring V site within the V-V dimmer in the insulating phase. Both the coherent and incoherent features in the V 3d band of metallic VO2 are well screened states, whereas the true poorly screened 3d0 state appears deeper in energy due to the relatively large U. The non-local screening state in the insulating phase involves U and consequently appears at higher energies. The change in the non-local screening channel opens the band gap originating the insulating phase.