I am trying to generate the band structure of a slab, a lot of tutorials tell me that I need to generate the high symmetry K point path, but I am wondering that if the VBM and CBM have to be on the high symmetry point?
5
-
1$\begingroup$ Does VBM = valence band maximum and CBM = conduction band minimum here? If so, it might be a duplicate of mattermodeling.stackexchange.com/q/6647/671 $\endgroup$– AnyonDec 21, 2021 at 22:32
-
$\begingroup$ I agree that this is a duplicate @anyon. As a brief note: no, they don't have to be on high-symmetry points or paths, although they are for many materials. This is because bands along a high-symmetry path have to be local maxima or minima (by symmetry!). $\endgroup$– Phil HasnipDec 22, 2021 at 1:43
-
$\begingroup$ @PhilHasnip, A lot of papers don’t explain why they choose their k-path, is there any material of which the vbm and cbm are not on the high symmetry point? $\endgroup$– JackDec 22, 2021 at 3:02
-
$\begingroup$ @Jack it looks like this question might get closed. Have you read all the answers in the suggested duplicate question? If there's something in those answers that you don't understand, do you think you can ask your follow-up questions as comments to those answers? $\endgroup$– Nike DattaniDec 22, 2021 at 5:47
-
$\begingroup$ @Jack Silicon springs to mind - the CBM is near the X-point, but not on it. It is on a high-symmetry path, though. $\endgroup$– Phil HasnipDec 23, 2021 at 12:11
Add a comment
|