We have calculated the valence photoemission and bremsstrahlung isochromat spectra for Ti02, Ti203 and V02 by means of an MOg cluster model (M=Ti, V). The result shows that the first ionization state and the lowest affinity state have considerable O 2p character because of the large hopping matrix element between Ti (V) 3 d and O 2/7 orbitals. In particular, it is shown that the character of the energy gap in V02 is charge-transfer type rather than Mott-Hubbard type. electronic structure, energy gap, titanium oxide, vanadium oxide, valence band photoemission, bremsstrahlung isochromat spectra.
ASJC Scopus subject areas
- Physics and Astronomy(all)