The Electronic Structure and Cohesive Energy of HfO₂, ZrO₂, TiO₂, and SnO₂ Crystals

Energy band structure calculations for tin, titanium, zirconium, and hafnium dioxides are made according to the LMTO method. The values of cohesive energies as well as of the total and partial densities of states are calculated. The results are used for the analysis of the change of the forbidden gap width in the series of dioxides. Relative values of the cohesive energy for TiO 2 and SnO 2 are explained as a result of repulsion between the oxygen atoms forming pairs, and – in the case of SnO 2 – of the absence of hybridization between O2p‐ and d‐states as well.