[Pw_forum] rectangular surface of Al2O3

[Максим Арсентьев]

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2016-07-04 20:40 GMT+04:00 Andrey Chibisov <andreichibisov at yandex.ru>:

> Dear Prof. Dr. Ulrich and Mostafa,
> Thank you very much for your help...!
>
> 05.07.2016, 01:54, "ulrich.aschauer at dcb.unibe.ch" <
> 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
>
>
> --------------------------------------------------------------
> 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 17:04, Andrey Chibisov <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" <
> 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
> <Bulk relax Al2O3.cif>_______________________________________________
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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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-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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