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QuantumATK => General Questions and Answers => Topic started by: Juan on December 21, 2015, 18:43

Title: Body Centered Tetragonal Brillouin Points
Post by: Juan on December 21, 2015, 18:43

Dear all,

        I'm investigating about the Weyl semimetal. It is a body-centered tetragonal structure. The Brillouin zone on papers is: G, sigma, N, sigma1, Z, G, X. The program just provides G, N and X. I don't know the Z, sigma and sigma1 coordinates. Can you please tell me where I can find the points for these or if you be so kind to provide them? Thank you!

Sincerely
Juan

Title: Re: Body Centered Tetragonal Brillouin Points
Post by: zh on December 22, 2015, 00:38

There are several sources that list the high-symmetry k-points in the first BZ:
1. High-throughput electronic band structure calculations: challenges and tools
Wahyu Setyawan, Stefano Curtarolo,     arXiv:1004.2974  or Computational Materials Science
Volume 49, Issue 2, August 2010, Pages 299–312
2. C. J. Bradley, A. P. Cracknell, The mathematical theory of symmetry in solids: Representation theory for point groups and space groups, Clarendon Press, Oxford, 1972.
3. http://www.cryst.ehu.es/cryst/get_kvec.html

One thing should be taken care of:
The choice of lattice vectors had better to be consistent with those listed in literature.