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 shown.

Graphite 3D

Figure. Dispersion relations of the bands calculated for a 3D graphite layer.

 Go back to The Gallery