[Wien] [SPAM?] Re: about effective mass

[Karel Vyborny]

Let me share a few comments. I attach a quick calculation of GaAs band 
structure as an example to work with. The conduction band of that material 
is #15 so one possibility to get the effective mass (which is known to be 
approximatelly 0.07 times vacuum mass) is to cut&paste that data from the 
attached file in the vicinity of k=(0,0,0) and do the fit "manually".
  There are two caveats. (1) The conduction band is only close-to-parabolic 
in the very immediate vicinity of the Gamma point. It is therefore better 
to repeat the "x lapw1 -up -band" part of the calculation with a hand-made 
case.klist_band file which zooms in on that part of the Brillouin zone. 
(Rather than just taking the whole X-Gamma-X line as in the attached 
file.) And (2) the effective mass extracted from this particular set of 
data (GGA used) will be too small. A more advanced method which does not 
underestimate the band gap is needed to fix this.
  The mstar program is of course another (completely different) option.

Best regards,

Karel



--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Mon, 15 Mar 2021, Ramazan KATIRCI wrote:

> sorry, I can not reach the older e-mails. I have a link of http://zeus.theochem.tuwien.ac.at/pipermail/wien/ to reach the older e-mails. But there is not a tool to search the topic
>
> ----- Original Message -----
> From: "delamora" <delamora at unam.mx>
> To: "wien" <Wien at zeus.theochem.tuwien.ac.at>
> Sent: Monday, March 15, 2021 9:38:09 PM
> Subject: [Wien] [SPAM?] Re: about effective mass
>
> You could search in the mailing list... 
>
>
> Hello, 
>
> I want to find the effective mass for densitiy of state using wien2k code. I searched some information on the internet and found some knowledge. it says the spaghetti file should be used for the plot of E-k diagram. I examined the ".spaghetti_ene" file. I tried to plot E-k diagram, but I couldn't make sure which data should be used. 
> Could you please let me know which file and which data in the file should be used to calculate effective mass for density of state. 
>
> Best regards 
> Ramazan Katırcı 
> _______________________________________________ 
> Wien mailing list 
> Wien at zeus.theochem.tuwien.ac.at 
> [ http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien | http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ] 
> SEARCH the MAILING-LIST at: [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html | 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ] 
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GaAs.spaghettiup_ene.gz
Type: application/gzip
Size: 28084 bytes
Desc: 
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210316/47b4bc9e/attachment-0001.bin>