Hyperfine tensors of nitrogen-vacancy center in diamond from ab initio calculations

2009/05/08 by Gali, Adam
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.0905.1169

Abstract

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 ab initio supercell calculations. We show that the hyperfine tensor of ¹⁵N 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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