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 [email protected]<mailto:[email protected]> www.dcb.unibe.ch Büro: N431 -------------------------------------------------------------- On 04 Jul 2016, at 11:54, Andrey Chibisov <[email protected]<mailto:[email protected]>> 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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