Molecular Physics · 1991 · 81 citations · 26 references
Natural SciencesChemistryPhysicsComputational ChemistryCondensed Matter PhysicsSolid-state ChemistryAb Initio MethodsAluminum OxidesCrystal ChemistryElectronic Band StructureElectronic StructureElectronic Structure Of SolidsBand Structure CalculationElectronic Structure AnalysisOxide Electronic StructurePeriodic Electronic StructurePeriodic Electronic Structure CalculationsUnit Cell BasisUnit Cell GeometryUnit Cell Parameters
Corundum, or α-Al2O3, is investigated at the ab initio periodic Hartree-Fock LCAO level using the program CRYSTAL. A split valence 6–21G basis set is adopted, and the influence of d polarization functions is explored. The four geometrical parameters of the unit cell are optimized, the difference with respect to the experimental data always being less than 1%. The electric field gradient tensor at both nuclei (Al and O) is calculated; agreement with the experimental data is quite satisfactory. Band structure, density of states and charge density maps are also given. The resulting electronic structure is highly ionic.
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