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graphene:electronic_structure [2010/02/27 11:23] 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 |
- | run | + | - plot eigenvalue vs. k-points |
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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. | ||
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+ | ====== Real space electron denisty ====== | ||
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+ | 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: | ||
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+ | - obtain the SCF charges | ||
+ | - plot wavefunction in real-space |