The vibrational and dielectric properties of diamond with N impurities: First principles study

The atomic and electronic structures as well as elastic and dielectric properties (including first simulations of loss tangent, tan delta) of diamond with nitrogen impurities are calculated using the first principles LCAO method and the hybrid functional B3LYP. The effect of the single nitrogen substitutional atom (C-center) on the Raman and IR absorbance spectra is analyzed and compared with other calculations. It is shown that nitrogen defects do not affect tan delta at far IR region used in diamond windows in fusion reactors for plasma heating and stabilization.