Abstract
By means of density functional theory, we investigated physical properties of nitrogen-doped diamond and compared them with those of pure diamond. We showed that the nitrogen in substitution causes the strong lattice deformation near impurity, decreases elastic moduli, hardness and their anisotropy. We have confirmed experimental data that the face (111) is harder than face (100) in diamond. The nitrogen incorporation leads to an appearance of the resonant localized modes. The total and partial phonon densities of states, the mode localization, and the Raman and IR intensities in nitrogen-doped diamond were analyzed.
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