Effect of nitrogen impurity on the structural, mechanical and phonon properties of diamond from first-principle study

25th IUPAP Conference on Computational Physics

物理学;计算机科学

Ivanova, T.A.^1,2 ; Mavrin, B.N.^1

Institute of Spectroscopy of RAS, Fizicheskaya 5, Troitsk, Moscow 142190, Russia^1

Technological Institute for Superhard and Novel Carbon Materials, Centralnaya 7a, Troitsk, Moscow 142190, Russia^2

关键词: First-principle study;    Lattice deformation;    Localized modes;    Mode localization;    Nitrogen impurity;    Nitrogen incorporation;    Nitrogen-doped diamond;    Phonon properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/510/1/012030/pdf
DOI  :  10.1088/1742-6596/510/1/012030

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

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.