The influence of vacancies on the electronics structure of TiO

Abstract Valence band spectra of TiO are calculated (XES, AES, and XPS) using the results of band structure calculations. For a hypothetical ordered NaCl structure of TiO, LAPW results are used, while a KKR-CPA calculation is performed for the experimentally found structure with 15% vacancies. The obtained theoretical spectra are compared with the corresponding experimental data. While the CPA calculation fails to give the correct peak positions, it leads to good agreement with respect to the line shapes.