Abstract
The electronic band structure of graphite has been calculated from an ab initio variational approach using a linear-combination of atomic-orbitals (LCAO) basis of Bloch states, including nonspherical terms in the one-electron crystal potential. Matrix elements of the Hamiltonian are evaluated directly without any tight-binding approximations. The optical transitions deduced from the energy bands calculated using a single-layer crystal model agree nicely with recent polarized-light reflectance measurements. Details of the band structure are calculated for the three-dimensional Brillouin zone and related to the results obtained using the single-layer crystal structure. The results are encouraging, not only from the standpoint that the method employed is an ab initio approach with no special a priori assumptions, but also because the band structure is quite insensitive to the particulars of the crystal potential function.
Original language | English (US) |
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Pages (from-to) | 4747-4752 |
Number of pages | 6 |
Journal | Physical Review B |
Volume | 1 |
Issue number | 12 |
DOIs | |
State | Published - 1970 |
ASJC Scopus subject areas
- Condensed Matter Physics