An LCAO-MO treatment of the vacancy in diamond

Abstract
A simple molecular orbital treatment which has previously been applied successfully to the substitutional nitrogen donor and boron acceptor in diamond is here applied to the vacancy in diamond. Localized levels associated with the vacancy are found in the gap and an outward relaxation of the four neighbors surrounding the vacancy is predicted. Jahn-Teller effects are found to give stabilization energies of ∼0.5 eV. A critical comparison to the ‘defect molecule’ approach of Coulson and Kearsley and Yamaguchi is included.

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