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Importance of the V 3d-O 2p hybridization in the Mott-Hubbard material V2O3

We studied the changes in the electronic structure of V2O3 using a cluster model. The calculations included fluctuations from the coherent band in the metallic phase, and non-local Mott-Hubbard fluctuations in the insulating phase. The incoherent structure is mostly related to the usual ligand screening channel (3d2L). The coherent peak in the metallic phase corresponds to coherent band fluctuations (3d2C). The non-local screened state in the insulating phase (3d2D) appears at higher energies, opening the band gap. The photon energy dependence of the spectra is mostly due to the relative V 3d and O 2p cross sections. The present model reproduces also the observed changes in the V 1s core-level spectra. The above results suggest that the Mott-Hubbard transition in V2O3 requires a multi-band model.

preprint2006arXivOpen access
R. J. O. MossanekM. Abbate
cond-mat.str-el
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R. J. O. MossanekM. Abbate

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