Abstract
The O2− ion is a useful concept in ionic solids. Its electron density and large polarizability is well described by the Watson sphere model. The large variation in the electronic structure of oxides is illustrated by discussing the ionic MgO, the partly ‘covalent’ Cu2O, and TiO and NbO which have defects with respect to the ideal NaCl structure. The variation in physical properties is shown for the oxides in the rutile structure ranging from the insulating TiO2, the metallic RuO2 to the ferromagnetic CrO2. Electron densities, total energies and densities of states are used to study these materials.
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Paper from Conference on Quantum Theory and Experiment, July 1986
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Schwarz, K. Band theoretical studies of the electronic structure of oxides. Phys Chem Minerals 14, 315–319 (1987). https://doi.org/10.1007/BF00309803
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DOI: https://doi.org/10.1007/BF00309803