Small periodic cluster calculation on point defect problems in hexagonal layered solids

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Abstract
A model is proposed for discussing deep defect levels in covalent solids, based on the representation of the one−electron energies of the crystal by the eigenvalue spectrum of a small periodic cluster of atoms. Calculations of this model by semiempirical MO−LCAO methods for a vacancy problem in hexagonal boron nitride and graphite and substitutional boron impurity in graphite, yield satisfactory results when compared with experimental EPR, thermoluminescence, and thermally−stimulated−currents data.