Abstract
AbstractThe model of the molecular cluster (MC) is used to determine the properties of the perfect crystals MgO and CaO (the widths of the valence bands and forbidden gap, the effective charges of ions). The effective charges in the perfect crystal are shown to be ±1.6 in MgO and ±1.8 in CaO, which indicates high degree of covalency effects of the chemical bonding in these crystals. The obtained band widths are in reasonable agreement with the results of the other band structure calculations. The best results are obtained when the MC simulating the perfect crystal is chosen in the form of the LUC, that means that even the indirect consideration of the translational symmetry turns to be more important than that of the point symmetry.
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