[Pw_forum] SOC didn't make difference in GaAs band structure

[Yun Wang]

Hi Masa,

  I think SOC can only make changes for the heavy atoms. So, for GaAs
systems, it's right there is no difference.

Cheers,
Yun


On Thu, Mar 13, 2014 at 12:43 PM, "Masakatsu ITO(伊藤)" <m-ito at aist.go.jp>wrote:

>  Dear all,
>
> I'm trying to calculate GaAs band structure with
> spin orbit coupling (SOC), but am sorry that I'm
> relatively a novice about density functional theory.
> I still don't get the right band structure of GaAs.
> Could you please help me correct my mistakes?
>
> The problem is that SOC didn't make difference
> in the band structure plot of GaAs. As you see
> in the attached ps files, "gaas_bands.ps" with SOC is
> quite the same to the band structure plot without SOC.
>
>  I plotted those bands along L - Gamma - X path and
> guess that the Fermi level is around 7.0 eV.
> I did this band calculation using the attached input files
> like the following.
>
> $ pw.x < gaas.scf.david.in > gaas.scf.david.out
> $ pw.x < gaas.bands.david.in > gaas.bands.david.out
> $ bands.x < gaas.post.bands.in > gaas.post.bands.out
> $ plotband.x < gaas.plotband.in > gaas.plotband.out
>
> Probably I miss some important parameters to
> deal with SOC, but I cannot figure it out from
> the documents in the network.  So I'd be grateful
> if you tell me about my possible mistakes or
> give me any advice.
>
> with my best regards,
> Masa
>
> Masakatsu ITO
>
> Green Nanoelectronics Collaborative Research Center
> National Institute of Advanced Industrial Science and Technology
> (AIST)
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

Dr. Yun Wang
Research Fellow
Centre for Clean Environment and Energy
Griffith School of Environment
Gold Coast Campus, Griffith University
QLD 4222, Australia
Tel:(61-7) 5552 8456
Fax:(61-7) 5552 8067
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140313/1832d1c0/attachment.html>