Auger-spectroscopic appearance of electron correlation at the Fermi surface of graphite

Abstract

It is shown that, in Auger-electron spectra of three-dimensional semimetal graphite and two-dimensional graphite (a zero band-gap semiconductor), an energy gap should be observed between the thresholds (edges) of the forward and inverse processes (threshold gap). In the one-electron approximation, this gap is zero, since the threshold for the Auger spectrum of the forward process is the minimum hole energy in the valence band, while the threshold for the spectrum of the inverse process is the minimum energy of conduction electrons. Inclusion of the electron correlation at the Fermi surface within the quantum-chemical approximation of a single open electron shell for multiplet structures of the restricted Hartree-Fock method makes it possible to determine the threshold gap as 1.5 eV for a 48-atom cyclic model of three-dimensional graphite and as 2.0 eV for a 24-atom model of two-dimensional graphite. The threshold gap does not contain the Fermi energy, in contrast to the Auger spectrum thresholds, where $\frac{1}{2}(4.0 eV - \varepsilon _F )$ for the forward Auger spectrum (holes) and $\frac{1}{2}( - 1.1 eV + \varepsilon _F )$ for the inverse spectrum (conduction electrons), the sum of which gives this gap. The results of calculations for the forward Auger spectra of three-dimensional graphite (including the conclusion that electron correlation of holes in the top valence bands is weak in the Auger process) are shown to agree with the experimental data.