Hyperfine Interactions

, Volume 35, Issue 1–4, pp 701–704 | Cite as

First principles cluster investigation of electronic structure and hyperfine interaction for nitrogen in diamond

  • N. Sahoo
  • K. C. Mishra
  • M. Van Rossum
  • T. P. Das
Defects and Radiation Damage Defects in Metals and Alloys


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.


Electron Paramagnetic Resonance Hyperfine Interaction Double Resonance Cluster Procedure Potential Energy Curve 
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Copyright information

© J.C. Baltzer A.G., Scientific Publishing Company 1987

Authors and Affiliations

  • N. Sahoo
    • 1
  • K. C. Mishra
    • 1
  • M. Van Rossum
    • 2
  • T. P. Das
    • 1
  1. 1.Department of PhysicsState University of New York at AlbanyAlbanyUSA
  2. 2.IMECHeverlee, LeuvenBelgium

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