科研之友
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摘要
We provide ab initio characterization of the negatively charged substitutional nickel (Ni-s(-)) impurity in diamond using a hybrid density functional calculation. Ni-s(-) 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 Ni-s(-) defect. We unambiguously determine the position of the Ni-s(-) 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 Ni-s(-) to different optical centers.
- 出版日期2013-6-19
