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.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Jun 19 2013|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics