Ab initio characterization of a Ni-related defect in diamond: The W8 center

Thomas Chanier, Adam Gali

Research output: Article

9 Citations (Scopus)


We provide ab initio characterization of the negatively charged substitutional nickel (Nis-) impurity in diamond using a hybrid density functional calculation. Nis- is shown to carry a spin S=3/2. The calculated hyperfine couplings on this defect support the identification of the W8 electron paramagnetic resonance center with Nis- defect. We unambiguously determine the position of the Nis- acceptor level in the gap. This level is located at about 2.0 eV above the valence band maximum and corresponds to a totally occupied triplet state responsible for the magnetization. We calculated the excited state properties of the defect. Our results may resolve the controversial assignments of Nis- to different optical centers.

Original languageEnglish
Article number245206
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
Publication statusPublished - jún. 19 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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