SELF-CONSISTENT LCAO CALCULATION OF ELECTRONIC PROPERTIES OF GRAPHITE .1. REGULAR GRAPHITE LATTICE

The electronic properties of the regular graphite lattice are investigated within self-consistent LCAO (linear combination of atomic orbitals) scheme based as a modified extended-Hückel approximation. The band structure and interband transition energies agree favorably with previous first-principles calculations. Good agreement with experimental data on the density of valence states, energetic position of the lowest conduction states, equilibrium unit-cell parameters, cohesive energy and vibration force constants, is obtained. The McClure band parameters that were previously adjusted to obtain agreement with Fermi-surface data and the electronic specific heat, are reasonably reproduced. The charge distribution and bonding characteristics of the covalent graphite structure, are discussed. The same calculation scheme is used in part II of this article (following paper) to discuss properties associated with point defects in graphite. The correlation between the electronic properties of the regular and point-defect-containing lattice is studied. © 1978 The American Physical Society.