The study of uniaxial deformation in the diamond vacancy by Hubbard model

Generalized Hubbard model was used to study the effect of uniaxial deformation of the vacancy defect in diamond. The [001] strain on the vacancy’s neighboring carbon atoms was assumed and in consequence the symmetry of crystal lowered to D2d. The results of Hubbard calculation with C70H70 cluster in the Gaussian 2003 package show that the T states (triplet spatial degenerate state) spilt to E (double spatial degenerate state) and A state (single spatial degenerate state). Also we found that the GR1 line in V0 will be changed by deformation percent of the vacancy’s neighboring carbon atoms and a little change in the ND1 line in the NV- which is in agreement with experimental results. Our results can predict the experimental results in this field.