Author Topic: Body Centered Tetragonal Brillouin Points  (Read 4288 times)

0 Members and 1 Guest are viewing this topic.

Offline Juan

  • Regular QuantumATK user
  • **
  • Posts: 20
  • Country: pr
  • Reputation: 0
    • View Profile
Body Centered Tetragonal Brillouin Points
« 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

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Body Centered Tetragonal Brillouin Points
« Reply #1 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.