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A Self-consistent Calculation of the Graphite Band

1959; IOP Publishing; Volume: 74; Issue: 4 Linguagem: Inglês

10.1088/0370-1328/74/4/301

1747-3810

Thomas Peacock, R. McWeeny,

2D Materials and Applications

The approximate self-consistent field theory, recently developed in calculations of molecular wave functions, is applied to a two-dimensional crystal - the graphite layer. The crystal orbitals for the π electrons are constructed from atomic orbitals, as in the usual tight binding approximation, but the methods of many-electron theory are used in setting up the self-consistent field. Matrix elements of the one-electron Hartree-Fock Hamiltonian (which in the usual tight binding model are identified empirically) are expressed in terms of the π-electron density matrix, whose elements may be evaluated by integration over the occupied region of k space, and are systematically adjusted until Hamiltonian and charge density are self-consistent.