Questions tagged [brillouin-zone]

Questions about Brillouin zones.

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18 votes
4 answers
4k views

How to generate the high symmetry paths for band structure calculations?

Suppose I want to calculate the band structure of a material system along a specific high symmetry path in the Brillouin Zone. If the point group of the system is given, how can I easily compute the ...
beginner's user avatar
  • 181
14 votes
2 answers
395 views

Translating fractional coordinates resulting from conventional cell and primitive cell

I have calculated the band structure of some material where the unit cell was the conventional one (i.e. the lattice vectors are orthogonal). I'm trying now to calculate the same band structure only ...
Ariel's user avatar
  • 141
11 votes
2 answers
1k views

Is there an energy gap correction factor that needs to be used in DFT calculations?

I am a beginner and have performed the DFT calculation in Quantum ESPRESSO for calculation of the direct and indirect bandgap of Silicon. I found the indirect bandgap to be 0.6551 eV. Now, I have ...
UJM's user avatar
  • 2,601