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 TiO2 and SnO2 are explained as a result of repulsion between the oxygen atoms forming pairs, and – in the case of SnO2 – of the absence of hybridization between O2p‐ and d‐states as well. Copyright © 1990 WILEY‐VCH Verlag GmbH & Co. KGaA