Calculations were made of 11B and 14N hyperfine parameters for the <100>-split [B-N]+ interstitial, using density-functional theory and a gradient-corrected local spin-density approximation. The results were in good agreement with those estimated from the electron spin resonance signals that were observed in electron-irradiated B-doped diamond.

Cluster-Model Calculation of Hyperfine Parameters for the <100>-Split [B-N]+ Interstitial in Diamond. N.Ishii, T.Shimizu: Physical Review B, 1998, 58[19], 12533-5