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

TL;DR

This study uses ab initio calculations to analyze the hyperfine tensors of the nitrogen-vacancy center in diamond, revealing new insights into spin density distributions and their implications for quantum applications.

Contribution

It provides the first detailed ab initio analysis of hyperfine tensors in N-V centers, highlighting differences from previous models and their impact on quantum technology.

Findings

Hyperfine tensor of N is negative and highly anisotropic in excited state

Significant redistribution of spin density upon excitation

Implications for quantum register applications

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 \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.