First-Principles Calculation and X-ray Photoelectron Spectroscopy of Rutile-Like Transition Metal Oxides TiO2 and MoO2
摘要
The results of studying the electronic structure of transition-metal oxides TiO2 and MoO2 with a rutile-type crystal structure are presented. The electronic structure is studied theoretically within the framework of the linearized augmented-plane-wave method using the Wien2k software package. The band structure, and the total and partial densities of electronic states are calculated. Based on the filling of energy bands with electrons, an explanation is given for the different types of electrical conductivity of TiO2 and MoO2. The valence band and subvalent states of commercial TiO2 and MoO2 samples in the form of powders at two different excitation energies of 120 and 1486.6 eV are studied using X-ray photoelectron spectroscopy. Based on calculations, the observed features of the structure of the experimentally recorded spectra are interpreted.