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graphene:electronic_structure [2010/02/27 11:24]
jelen
graphene:electronic_structure [2011/02/18 13:13] (current)
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 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: 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:
  
-=== procedure ​===+=== Procedure ​===
  
-  - Ordered List Item +  - obtain the SCF charges 
- run 1 SCF to obtain the SCF charges; +  - generate ​a set of special high symmetry ​k-points 
- fix SCF charges and use a set 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. ​ 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 ​
graphene/electronic_structure.1267266261.txt.gz · Last modified: 2011/02/18 13:14 (external edit)