QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: Quhe on March 17, 2016, 16:24

Title: question about the script of Fermi surface and spin directions
Post by: Quhe on March 17, 2016, 16:24

Dear all,
I'm very interested in the recent tutorial about Bi2Se3. Following the script, I want to plot the fermi surface and spin directions around the Dirac point 'K' in graphene (not the gamma point in Bi2Se3).  Attached is the changed script and what I get. In the figure using conduction band (the 8th band), I can see a spin pattern which is not very orderly.  There is even no "arrows" in the figure with valence band ...
I think I've made some mistake when I change the script. Can anyone help me to checkthe scripts?

Title: Re: question about the script of Fermi surface and spin directions
Post by: Jess Wellendorff on March 18, 2016, 12:40

I would need you to upload the nc-file in order to help you out here.

Title: Re: question about the script of Fermi surface and spin directions
Post by: Quhe on March 19, 2016, 06:44

thank you for the reply! ;D
I cannot upload the nc file in the forum possibly because of its big size... please check the file from the link below:

https://onedrive.live.com/redir?resid=5B2623E5F1D7B0A5!587&authkey=!ALWErhZCPUr1DQ8&ithint=file%2cnc

Title: Re: question about the script of Fermi surface and spin directions
Post by: Jess Wellendorff on March 21, 2016, 10:07

Please find corrected versions of your scripts (attached). I have not changed much:
- The isolines (fermi surfaces) are ordered according to isovalue. Therefore, isoline with index 4 gives E=0.2 eV for the CB, and index -4 gives E=-0.15 eV for the VB.
- Cosmetics: Explicitly define the Dirac point in fractional k-point coordinates (1/3, 1/3, 0).

Title: Re: question about the script of Fermi surface and spin directions
Post by: Quhe on March 21, 2016, 14:48

Great!!! ;D Thank you very much for the help!!!