[Pw_forum] rectangular surface of Al2O3

ulrich.aschauer at dcb.unibe.ch ulrich.aschauer at dcb.unibe.ch
Mon Jul 4 13:32:20 CEST 2016

Dear Andrey,

This is normally achieved making a surface supercell with lattice vectors given by a linear combination of the lattice vectors of the non-rectangular cell. For the case of Al2O3 (0001), since the gamma angle is 120°, you want build a cell with u’=u and v’=u+2v, where u and v are the original surface lattice vectors and u’ and v’ the ones for the rectangular cell.

You can for example do this in VESTA, Edit->Edit Data->Unit Cell. First remove the symmetry to get a P1 structure and the with the “Option" button redefine you lattice as ((1 1 0), (0 2 0), (0 0 1)).

Hope that helps.

Best regards,
SNF Prof. Dr. Ulrich Aschauer
Universität Bern
Departement für Chemie und Biochemie
Freiestrasse 3
CH-3012 Bern
Tel. +41 (0)31 631 5629
ulrich.aschauer at dcb.unibe.ch<mailto:ulrich.aschauer at dcb.unibe.ch>
Büro: N431

On 04 Jul 2016, at 11:54, Andrey Chibisov <andreichibisov at yandex.ru<mailto:andreichibisov at yandex.ru>> wrote:

How to build the rectangular surface of Al2O3(0001)?
Than, the angle between a and b parameters is 90 degrees.

Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
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