Surface band structure high symmetric KPOINT path

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Surface band structure high symmetric KPOINT path

Postby shilu » Wed Nov 22, 2017 8:58 pm

Dear Professor Curtarolo

I am following your publication regarding band structure calculation and online AFLOW data base for generating high symmetric KPOINTS.
"High-throughput electronic band structure calculations: Challenges and tools"

Now, I want to clear my one doubt. for bulk band structure high symmetric Brillouin zone path we can follow from your publication and also online data from AFLOW database but for surface band structure calculation case like 110 111 etc. How does generate high symmetric KPOINTS in Brillouin zone.


Thank you for your kind help and support !

Shilendra
shilu
 
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Re: Surface band structure high symmetric KPOINT path

Postby David Hicks » Wed Nov 29, 2017 2:02 pm

Dear Shilendra,

Thank you for your post.
Yes, the high symmetry kpaths indicated in the "High-throughput electronic band structure calculations: Challenges and tools" article are specific to the 3D Brillouin zones (bulk band structure).
The 2D kpaths are not tabulated in AFLOW as it depends on the particular surface of interest.
The kpath is deduced through a symmetry analysis of that surface. Algorithmically, you will need to reduce a 2D kpoint mesh with the point group operations of the surface, revealing the unique kpaths.
Here is the DOI to a paper we published that uses surface calculations for a topological insulator study: doi:10.1038/nmat3332 .

Please let us know if you have any additional questions.

Best,
David
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