Good day, all!
I'd like to ask about the band structure resulted from DFTB. I calculated my periodic graphene using DFTB (Slater-Koster: mio) and set the band structure as one of the properties. What I found was that the band gap resulted in Band Structure scheme was difference with the one I got from calculating the LUMO - HOMO. How did it happen? Can anyone please explain to me for this? Thank you.
Kind regards
I'd like to ask about the band structure resulted from DFTB. I calculated my periodic graphene using DFTB (Slater-Koster: mio) and set the band structure as one of the properties. What I found was that the band gap resulted in Band Structure scheme was difference with the one I got from calculating the LUMO - HOMO. How did it happen? Can anyone please explain to me for this? Thank you.
Kind regards
