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

Thomas Chanier, A. Gali

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

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
Volume87
Issue number24
DOIs
Publication statusPublished - Jun 19 2013

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Diamond
Diamonds
diamonds
Defects
defects
Valence bands
Nickel
Excited states
atomic energy levels
Density functional theory
Paramagnetic resonance
Magnetization
electron paramagnetic resonance
nickel
Impurities
valence
impurities
magnetization
excitation
N-(8-aminohexyl)-5-iodonaphthalene-1-sulfonamide

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Ab initio characterization of a Ni-related defect in diamond : The W8 center. / Chanier, Thomas; Gali, A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 87, No. 24, 245206, 19.06.2013.

Research output: Contribution to journalArticle

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