[Pw_forum] rectangular surface of Al2O3

[ulrich.aschauer at dcb.unibe.ch]

Dear Andrey,

Seems they changed it in more recent versions of VESTA and it’s now called the “Transform” button (see attached). Please note however that your relaxed angles are not exactly 90°, 90° and 120°, which means you will not get a perfectly rectangular cell.

Best regards,
-uli

[cid:772EAFE0-7734-4569-8602-C5C5D25C7B81 at home]
--------------------------------------------------------------
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>
www.dcb.unibe.ch<http://www.dcb.unibe.ch>
Büro: N431
--------------------------------------------------------------



On 04 Jul 2016, at 17:04, Andrey Chibisov <andreichibisov at yandex.ru<mailto:andreichibisov at yandex.ru>> wrote:

Dear Prof. Dr. Ulrich,
I can not find “Option" button in VESTA.
I attached the cif file of bulk Al2O3.

04.07.2016, 21:34, "ulrich.aschauer at dcb.unibe.ch<mailto:ulrich.aschauer at dcb.unibe.ch>" <ulrich.aschauer at dcb.unibe.ch<mailto:ulrich.aschauer at dcb.unibe.ch>>:
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,
-uli
--------------------------------------------------------------
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>
www.dcb.unibe.ch
Büro: N431
--------------------------------------------------------------

On 04 Jul 2016, at 11:54, Andrey Chibisov <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
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
,

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum


--
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
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
<Bulk relax Al2O3.cif>_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160704/f5448dbc/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screen Shot 2016-07-04 at 17.49.03.png
Type: image/png
Size: 128388 bytes
Desc: Screen Shot 2016-07-04 at 17.49.03.png
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160704/f5448dbc/attachment.png>