graphene:electronic_structure
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graphene:electronic_structure [2010/02/27 11:24] jelen |
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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 === |
| - run 1 SCF to obtain the SCF charges; | - run 1 SCF to obtain the SCF charges; | ||
| - | - fix SCF charges and use a set special high symmetry k-points | + | - fix SCF charges and use a set special high symmetry k-points |
| + | - run 1 step to get eigenvalue spectra | ||
| + | - plot ''ek.dat'' file | ||
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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. | ||
graphene/electronic_structure.txt · Last modified: 2011/02/18 13:13 (external edit)
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