QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: aschenk on November 21, 2011, 05:25

Title: zone folding
Post by: aschenk on November 21, 2011, 05:25

Hi,
How can I remove the effects of zone folding on my calculated band structures? I've done some simple calculations on the database model of graphene, but now I want to repeat these calculations on a larger cell of graphene. Ultimately I want to put molecules on top of the graphene layer and look at the change in bandstructure due to the presence of the molecules, for which I need a larger graphene unit cell.
Thanks

Title: Re: zone folding
Post by: zh on November 21, 2011, 07:09

The following paper may be helpful to solve your problem:
Wei Ku, Tom Berlijn, Chi-Cheng Lee, Unfolding first-principles band structures, http://arxiv.org/abs/1002.4218 (http://arxiv.org/abs/1002.4218)

Title: Re: zone folding
Post by: aschenk on November 21, 2011, 08:13

Thanks. Looks like some pretty heavy coding to get that working, I might give it a few months before I try

Title: Re: zone folding
Post by: Anders Blom on November 21, 2011, 09:59

Yes, it's a bit tricky.

You may want to take a step back and think about why you specifically want to look at the change in band structure. Perhaps a more relevant measure of the influence of the molecule would be the density of states? Also, if you are looking at the change in the bands, as a result of the molecule, then you just need to compare the bands of the supercell without and with the molecule, never mind the folding.