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AbstractAbstract
[en] This paper reports on progress using cluster models to calculate electronic structure of oxide ceramics such as transition-metal monoxides, zirconia, α alumina, ruby, and copper-based superconducting oxides. The self-consistent field local density theory is used to find potentials, energy levels, and wave functions for a fragment consisting of N atoms embedded in the infinite solid. The single-particle spectra are compared with photoelectron and optical data, and with x-ray absorption and emission. Total energy calculations provide cohesive energies for prediction of relative stability of defect structures and lattice relaxation in the vicinity of impurities. A brief description is given of surface-structure calculations for an α alumina (0001) surface
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ALUMINIUM COMPOUNDS, CHALCOGENIDES, CHEMICAL ANALYSIS, COPPER COMPOUNDS, CORUNDUM, ELECTRIC CONDUCTIVITY, ELECTRICAL PROPERTIES, MATHEMATICAL MODELS, MINERALS, NONDESTRUCTIVE ANALYSIS, NUCLEAR MODELS, OXIDE MINERALS, OXYGEN COMPOUNDS, PHYSICAL PROPERTIES, TRANSITION ELEMENT COMPOUNDS, ZIRCONIUM COMPOUNDS
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