The x-ray K-edge photoabsorption cross sections for TiO and VO have been calculated, with the use of the self-consistent one-electron local-density theory. Energy levels, charge distribution, and cross sections were obtained from a 27-atom "microcrystal," with a molecular-cluster approach in the discrete-variational method. A detailed comparison is made with experimental spectra for VOx; features of theory and experiment are in good agreement if one assumes a relaxation of the nearest-neighbor oxygen atoms for the O-vacancy cluster. Bound-to-bound transitions are found to contribute significantly to the near-edge structure for the defect crystal.
ASJC Scopus subject areas
- Condensed Matter Physics