graphene:electronic_structure

In previous section we optimized the lattice parameter of graphene. In this section we show how to generate the band structure at given high-symmetry directions. We follow the same procedure as in the previous case of the Silicon bulk:

- obtain the SCF charges
- generate a set of special high symmetry k-points
- get eigenvalue spectra with fixed SCF charges & the set of high symmetry k-points
- plot eigenvalue vs. k-points

To plot the band structure we generated a set of the special k-points heading from K(1/√3,1/3) point to Γ(0,0) ending at M(0,2/3) stored in file C1.kgm.kpts.

Another way to analyze the electronic structure of material is a plot of electron density in real space. This kind of analysis can be compared, with certain caution, with STM images. To obtain this image we have to proceed following steps:

- obtain the SCF charges
- plot wavefunction in real-space

graphene/electronic_structure.txt · Last modified: 2011/02/18 13:13 (external edit)