Dispersion Relations of the Bands of A 3D Graphite Layer
In the CAESAR\Examples\Chapter7\Graphite\3D directory, the structural information of 3D
graphite is stored in the 3D-Gr.CI and 3D-GR-e.CI files. The input files for the BC and PC programs
for 3D graphite layer are designed to carry out calculations using only the p orbitals. The inputs 3DDsp.
BI and 3D-Dsp.PI are used to obtain a dispersion plot, while the 3D-Dos.BI and 3D-Dos.PI are
used to obtain a DOS plot. The dispersion plot obtained from the above inputs is shown below.
Clearly, the band dispersion is very weak along the G-Z direction, i.e., the interlayer direction.
The DOS plot for 3D graphite is quite similar to that for a single graphite layer and therefore is not
Dispersion relations of the bands calculated for a 3D
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