[Pw_forum] rectangular surface of Al2O3

[Andrey Chibisov]

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" <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
> 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
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> ,
>
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-- 
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
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