Re: [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" <delam...@unam.mx>
To: "wien" <Wien@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@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 ]

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GaAs.spaghettiup_ene.gz
Description: application/gzip

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