Linear Combination of Atomic Orbital-Molecular Orbital Treatment of the Deep Defect Level in a Semiconductor: Nitrogen in Diamond

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Abstract
A deep defect level in a semiconductor is simulated by a large cluster of host atoms surrounding the defect. The electronic states of the entire system are then computed by linear combination of atomic orbital-molecular orbital techniques. The nitrogen donor in diamond is treated as an example. A large Jahn-Teller distortion is predicted which forces the donor state down close to the valence band, in good agreement with experiment. The calculated donor wave function agrees with EPR and electron-nuclear double resonence results.

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