Hyperfine interactions at nitrogen interstitial defects in diamond

• Diamond has many extreme physical properties and it can be used in a wide range of applications. In particular it is a highly effective particle detection material, where radiation damage is an important consideration. The WAR9 and WAR10 are electron paramagnetic resonance centres seen in irradiated, nitrogen-containing diamond. These S = 1/2 defects have C2v and C1h symmetry, respectively, and the experimental spectra have been interpreted as arising from nitrogen split-interstitial centres. Based upon the experimental and theoretical understanding of interstitial nitrogen defect structures, the AIMPRO density functional code has been used to assess the assignments for the structures of WAR9 and WAR10. Although the calculated hyperfine interaction tensors are consistent with the measured values for WAR9, the thermal stability renders the assignment problematic. The model for the WAR10 centre yields principal directions of the hyperfine tensor at variance with observation. Alternative models for both centres are discussed in this paper, but no convincing structures have been found.

Ämnesord

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

Nyckelord

Scientific Computing

Teknisk-vetenskapliga beräkningar

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)