An LCAO-MO treatment of the vacancy in diamond
- 1 May 1971
- journal article
- research article
- Published by Taylor & Francis in Radiation Effects
- Vol. 9 (1-2), 9-14
- https://doi.org/10.1080/00337577108242024
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.Keywords
This publication has 15 references indexed in Scilit:
- Linear Combination of Atomic Orbital-Molecular Orbital Treatment of the Deep Defect Level in a Semiconductor: Nitrogen in DiamondPhysical Review Letters, 1970
- The optical absorption of the neutral vacancy in diamondJournal of Physics and Chemistry of Solids, 1968
- Jahn-Teller Effect for a Single Vacancy in Diamondlike Covalent SolidsPhysical Review B, 1967
- Localized Defects in SemiconductorsPhysical Review B, 1967
- The electronic structure of the tetrachedral N2centre and of the neutral vacancy in diamondProceedings of the Physical Society, 1966
- New Method for Treating Lattice Point Defects in Covalent CrystalsPhysical Review B, 1965
- Intrinsic edge absorption in diamondProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1964
- An Extended Hückel Theory. I. HydrocarbonsThe Journal of Chemical Physics, 1963
- Theory of Localized Electronic States at Point ImperfectionsJournal of Applied Physics, 1962
- Colour centres in irradiated diamonds. IProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1957