Hyperfine tensors of nitrogen-vacancy center in diamond from \emph{ab initio} calculations

Details Hyperfine tensors of nitrogen-vacancy center in diamond from \emph{ab initio} calculations Hyperfine tensors of nitrogen-vacancy center in diamond from \emph{ab initio} calculations

2009-05-08

arxiv.org/abs/0905.1169v1

Physics

Condensed Matter

Materials Science

4 pages, 2 figures, 1 table

Scientific paper

We determine and analyze the charge and spin density distributions of nitrogen-vacancy (N-V) center in diamond for both the ground and excited states by \emph{ab initio} supercell calculations. We show that the hyperfine tensor of $^{15}$N nuclear spin is negative and strongly anisotropic in the excited state, in contrast to previous models used extensively to explain electron spin resonance measurements. In addition, we detect a significant redistribution of the spin density due to excitation that has serious implications for the quantum register applications of N-V center.

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