I am currently writing a tight-binding calculation model for various 2-D cells as part of a homework assignment. Whilst solving the problem set was quite easy I struggle at a smart way to plot the band diagram in the usual "lets visit all high symmetry points in the first BZ"-fashion.


right now I am manually 'sticking together' the vectors from point to point but that is rather tedious and doesn't seem smart to me. Unfortunately I am lacking a good idea so I am hoping there are some people here who do band calculations and can give me a hint!

  • $\begingroup$ Not sure why this is attracting close votes. Seems like a request for a systematic procedure, where most sources give just an ad hoc prescription. $\endgroup$ – user10851 Jun 6 '13 at 3:40

I think there is no general answer to that. Just try and include all important symmetry directions you can think of.

For example, in the case of the Brillouin zone shown in your left picture, how about the path K'-K-Gamma-K'-M-K-Gamma-M? (I know, the path Gamma-K now is included twice, but I couldn't think of any other possibility.)

  • $\begingroup$ Okay, I see now that this is probably how it is done in "professional" calculations as well, since the path changes from publication to publication. Thank you for your help! $\endgroup$ – Chris Jun 6 '13 at 6:09

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