[Pw_forum] SOC didn't make difference in GaAs band structure
yun.wang at griffith.edu.au
Thu Mar 13 04:20:55 CET 2014
I think SOC can only make changes for the heavy atoms. So, for GaAs
systems, it's right there is no difference.
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,
> Masakatsu ITO
> Green Nanoelectronics Collaborative Research Center
> National Institute of Advanced Industrial Science and Technology
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dr. Yun Wang
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
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