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--- graphene:electronic_structure [2010/02/27 11:20]
jelen created
+++ graphene:electronic_structure [2011/02/18 13:13] (current)
@@ Line 1: / Line 1: @@
+====== Band structure plot ======
 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:
-====== 1. run 1 SCF to obtain the SCF charges ======
+=== Procedure ===
-. fix SCF charges and use a set special high symmetry k-points
-. run
+  - 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.
+====== Real space electron denisty ======
+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

Nanosurf Lab