Vibrational modes and lattice distortion of a nitrogen-vacancy center in diamond from first-principles calculations
Vibrational modes and lattice distortion of a nitrogen-vacancy center in diamond from first-principles calculations
We investigate vibrational properties and lattice distortion of negatively charged nitrogen-vacancy (NV) center in diamond. Using the first-principles electronic structure calculations, we show that the presence of NV center leads to appearance of a large number of quasilocalized vibrational modes (qLVMs) with different degree of localization. The vibration patterns and …