[Wien] Primitive Brillouin zone of Monoclinic base-centered structure

Marcelo Barbosa marcelo.b.barbosa at gmail.com
Fri Sep 22 13:00:59 CEST 2017


Dear Sirs,

I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, which has a monoclinic base-centered lattice.
However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t go through the center of any plane in the Brillouin zone (see figure in attachment).
Since the Brillouin zone is defined has the Wigner-Seitz cell of the reciprocal lattice, shouldn’t all the reciprocal vectors go through the center of the planes by definition?

To generate the structure, I used the following .cif file (CIF <http://www.crystallography.net/cod/2004987.cif>) but since the parameters in the file are in the C 2/m representation, I started by running "x sgroup” to get the structure with the parameters in the B 2/m representation (as WIEN2k requires).

Thank you for your help.

Best regards,
Marcelo

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