Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects

Maximum Probability Domain (MPD) analysis has been recently applied to pure covalent and ionic crystals. The present study is devoted to a first MPD analysis of semi ionic crystals, Silicon Oxide, Aluminum Oxide and Titanium Oxide. These crystals are involved in important catalytic and photo-catalytic processes occurring on their surfaces. For this reason the study has been performed on bulk crystal and on surface slab models. Also surface neutral oxygen vacancy, the F0 surface defect, has been considered. The Electron Localization Function (ELF) analysis has also been performed, due to its holistic approach to electronic structures.