[QE-users] Fermi Surface of 2D material

[Dr. Thomas Brumme]

Dear Hussain,

Remember that the Fermi surface of a 3D bulk material is a 2D surface
in 3D space (kx, ky, kz). Thus, the Fermi surface of a 2D system is
an 1D line/curve on a 2D plane (kx, ky). The bxsf file format only
works nicely for 3D systems. You can however trick a little bit.
Instead of specifying a grid like, e.g., "32 32 1" you specify it by
"32 32 2" and then you can use XCrysDen with the bxsf file format.
It's also kind of a test if you modeled your system correctly - you
should see no dispersion in the 3rd direction.

Regards

Thomas


Zitat von Hussain Ali <hussainalimurrad12 at gmail.com>:

> Dear QE users,
> I am new to QE. I have interest to plot the Fermi surface of 2D materials.
> I have tried to reproduce the bulk Fermi surfaces of some materials, e.g.,
> Ni following the example of QE.
> Can someone guide me how to plot the Fermi surface of 2D material. I tried
> but the .bxsf file shows no Fermi surface.
> My 2D material is metal.
>
> Hussain
> MS student
> QAU, Islamabad Pakistan.

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de