Ab initio calculation and synchrotron X-ray spectroscopy investigations of tin oxides near the Sn L3 absorption edges

Abstract

The results of theoretical and experimental investigations of the electron-energy structure of the conduction band of tin oxides have been presented. The Sn L₃ X-ray absorption near-edge fine structure (XANES) has been calculated for the first time for single crystals of metallic tin and tin monoxide, as well as for the orthorhombic and tetragonal phases of tin dioxide, using the linearized augmented plane wave (LAPW) method. The fine structure of the XANES spectra has been compared with the specific features of the energy distribution of the local partial densities of states of the tin compounds under investigation. A joint analysis of the results of the simulation and the experimental X-ray synchrotron Sn L₃ XANES spectra of commercial bulk samples of metallic tin and tin oxides SnO and SnO₂ has been carried out.