First principles cluster investigation of electronic structure and hyperfine interaction for nitrogen in diamond
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The self-consistent field Unrestricted Hartree-Fock cluster procedure has been used to study the location, electronic structure and hyperfine properties of nitrogen impurity in diamond. From the analysis of the potential energy curve for nitrogen along the <111> axis, it was found that nitrogen is located at a position 0.3A away from the substitutional site towards the plane formed by the three nearest neighbour carbon atoms. The calculated values of the magnetic hyperfine constants and nuclear quadrupole coupling constants for14N agree very well with values obtained from electron paramagnetic resonance and electronnuclear double resonance measurements.
KeywordsElectron Paramagnetic Resonance Hyperfine Interaction Double Resonance Cluster Procedure Potential Energy Curve
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