2002/12/25 by Mehdi Heidari Saani, M. A. Vesaghi, Saani, Mehdi Heidari +4
Mathematics · Physics and Astronomy · #Algebraic structures and combinatorial models #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nonlinear Waves and Solitons #Quantum chaos and dynamical systems #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.cond-mat/0212594
26 pages, 5 figures
openalex publication_date 2002/12/25 · arxiv created 2003/02/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A new formalism to calculate electronic states of vacancies in diamond has been developed using many-body techniques.This model is based on prevoius molecular models but does not use configuration interaction and molecular orbital techniques. A generalized Hubbard Hamiltonian which consists of all electron-electron interaction terms is calculated on the atomic orbital bases. Spatial symmetry Td and spin information of system are included in the form of Hamiltonian, so the eigenstates have automatically the correct spin and symmetry properties. Optimizing two key parameters of the model that justifies already reported semi-empirical values can predict accurate values of the famous absorption lines in neutral and charged vacancies i.e. GR1 and ND1. With these parameters the location of the low lying 3T1 state is 113 mev above the ground state. In addition to these levels whole of the energy states of the system is predicted. Since the results are obtained without configuration interaction the model can gives the exact contribution of electronic configurations in the ground and excited states of the neutral and charged vacancies. The new results of the model for the ground and excited states of GR1 are reported.