Author Topic: band  (Read 5056 times)

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Offline dwh

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band
« on: November 22, 2012, 15:05 »
Hello, I calculate the bandstructure of graphene.But I can not get the satisfactory results which is same with the published whatever I adjust the parameters. And I come to the same situation when I calculate the graphene nanoribbon bandstructure. Now I suspect that the saftware is not precise enough. Could you tell me why? You would better give me a example including py file

Offline kstokbro

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Re: band
« Reply #1 on: November 22, 2012, 16:05 »
I can assure you that the software is very accurate. So you must be doing something different from the paper you are trying to reproduce. It seems that the discrepancy is with the unoccupied bands. Check the following:
1. Is the spin polarization the same as for the reference paper, you use an initial random spin which may give different results.
2. Is the reference structure relaxed?
3. Try to increase the ATK basis set, and check if the band structure is converged with respect to basis set.

Offline Anders Blom

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Re: band
« Reply #2 on: November 22, 2012, 17:50 »
Article was made with GGA, that would be the first thing to check.

Offline dwh

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Re: band
« Reply #3 on: November 23, 2012, 04:14 »
I can not get the satisfactory results which is same with the published one above whatever I adjust the parameters. You may offord an example that your calculation bandstructure of graphene  is same with the published ,or I can not belive the software is very accurate.

Offline kstokbro

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Re: band
« Reply #4 on: November 25, 2012, 00:03 »
Please find attached bandstructure calculated with atk that match the paper.

The detail missing in your calculation was the conduction band starting 3.5 eV above the gamma point, while the occupied bands are well described. The work function of graphene is 4.5 eV, thus, at 3.5 eV the electron is almost not bound and is mainly in the vacuum region. Thus, to get a description of this band you need to describe the electron wavefunction in vacuum.

Using planewaves the wavefunctions are everywhere, and vacuum bands are automatically described by planewaves. In a LCAO method as ATK, the basis functions are located at the atom positions, this makes the methods more efficient than plane-waves, however, they only describe accurately the electron bands where the electron is moving in the vicinity of the atoms (which is the case for the occupied bands, but not for bands high above the fermi level).

To describe such bands with a LCAO method you need to put basis functions in the vacuum, socalled ghost atoms, and this is what is done in the attached calculation. (in the attached calculations I just put a lot to make sure everything is converged, and you probably only need a fraction of the basis functions I use).
As for the reference paper, eventhough the rest of the calculations they present are done with a LCAO method, the band structure calculation of graphene (which is mainly an illustration) must be done in a different way as the rest of the calculations, I guess they obtained that using a plane-wave method. I am contacting the authors to clarify this, and I will let you know once I get their reply.

However, it is important to note that these vacuum states are of no  importance for calculating most properties of graphene, and the LCAO basis set of graphene without the ghost atoms can describe very accurately most graphene properties.



Offline kstokbro

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Re: band
« Reply #5 on: November 25, 2012, 00:15 »
I noted I  did not use the reverse route in the brillouin zone compared with the reference paper, please find an example with the same route

Offline kstokbro

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Re: band
« Reply #6 on: January 31, 2013, 08:57 »
I checked with the author of the paper, after some correspondence he tells that he was not using the same method for Figure 1 as for the rest of the paper, apparently he also used ghost atoms to get the right bandstructure. Below is his correspondence:

> Dear Kurt,
> I chek my old data (sorry it is rather incompleate because since
> calculations of band structure from this paper I change 4 institution).
> You are right dirrect calculations within SIESTA can not reproduce these
> sigma* ststes about +4 eV and you picture of band structure is perfect.
> For obtaining of the band structure picture closer to achieved in VASP or QE
> I have employed ghost atoms for fill the spase between distant (in periodic
> cell) graphene layer.
> Using of this trick with abouve 8 layers of ghost atoms provide band
> pictures like in the paper.
>
> Because ghost atoms play no role in the energetics and geometry of various
> chemical process with graphene and band gap values of functionalized
> graphene I have stoped to using of ghost atoms and forget about this (it was
> more than 5 years ago). When you wrote to me about disagreement in
> calculations I was very surprized because I usualy do not pay attentions to
> sigma* bands relatively far from fermi level.
> Hope now I answered well in you questions about disagreements in band
> structures.
>
> Danil.