چكيده به لاتين
Nowadays, scientists are very interested in studying the properties and impurities of diamond. One of the most important impurities of the diamond is compound of nitrogen and vacancy. Some of the different types of this impurity are nitrogen and vacancy (NV), two nitrogen atoms and vacancy (N2) and tree nitrogen atoms and vacancy (N3). These impurities can be created in a lab by exposing diamond to high-energy particles which following by a heating process.
Each lattice impurities in diamond can be resulted in different physical phenomena. For instance one of the important applications of N3 is the study of its color centers. Also recently the NV impurity has been considered as an important candidate for building a single quantum bit and a single photon emission source in solid state approach on the quantum information theory and quantum encryption, respectively.
In this project, to simulate of the N3 compound in diamond, we have utilized Nanoscale diamond-like cluster ends with hydrogen atoms. In this way, first by using the Gaussian software and Density Functional Theory (DFT) the clusters have relaxed. Then, to investigate the many body properties, the wave function have defined around the lattice vacancy in diamond and Generalized Hubbard Hamiltonian integrals have calculated using the Matlab software. These properties include the spatial symmetries, spin symmetries of the ground and excited states and the optical transition energy. In addition, we have discussed the charge distribution around vacancy and related physical phenomena.
Keywords:
Extended Hubbard model, N3 defect in diamond, Optical transition, Many body properties
