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Generalized Hubbard model for many‐electron states of the diamond vacancies: A non‐CI approach
Author(s) -
Saani M. Heidari,
Vesaghi M. A.,
Esfarjani K.,
Shafiekhani A.
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200541032
Subject(s) - hamiltonian (control theory) , diamond , excited state , electron , tetrahedron , hubbard model , condensed matter physics , atomic physics , tetrahedral symmetry , eigenfunction , ground state , dipole , physics , eigenvalues and eigenvectors , chemistry , quantum mechanics , crystallography , rotational symmetry , mathematical optimization , mathematics , organic chemistry , mechanics , superconductivity
Many‐electron calculations based on a generalized Hubbard Hamiltonian for electronic states of the diamond vacancies are reported. The model does not use the configuration interaction (CI) method and proper tetrahedral symmetry and spin properties of the defect are included in the Hamiltonian. Atomic orbital bases are introduced for the Hamiltonian calculation. Excited states of both neutral and negatively charged vacancies in diamond are calculated. The calculated values for the experimentally observed first dipole transition energies of the vacancies in diamond, GR1 and ND1 bands, are in good agreement with experiment. To obtain these results, we used a semi‐empirical Hamiltonian parameter. The position of the low‐lying 3 T 1 state was found to be 260 meV above the ground state, which is consistent with experimental expectations. In addition to the energy spectrum, the model gives all eigenfunctions of the vacancies, which have not been calculated before. This model has high potential for further applications in point defects of diamond and other semiconductors. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)