Influence of (N,H)-terminated surfaces on stability, hyperfine structure, and zero-field splitting of NV centers in diamond
Influence of (N,H)-terminated surfaces on stability, hyperfine structure, and zero-field splitting of NV centers in diamond
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (${\mathrm{NV}}^{\ensuremath{-}}$) defect complex in diamond located in the vicinity of (111)- or (100)-oriented surfaces with mixed (N,H)-terminations. We assess the stability and electronic properties of the ${\mathrm{NV}}^{\ensuremath{-}}$ center, and we study their dependence on the H:N ratio of …