Hi
I'm performing some transiesta calculations.
Now I have a doubt, supose that i want to use different metallic slabs for
left- and right-electrodes in some particular system. Up to now the unique
possibility is to work with supercells until getting n1*aR = n2*aL (aR and aL
correspond to the cell parameter for Left and right electrodes), that assures
perfect lattice match. But it can lead to hugh supercell in some cases.
There exist any alternative ways within transiesta that allow to perform the
same calculation, but using small supercells (different ones) for electrodes?
Best regards
Ricardo
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Dr. Ricardo Faccio
Prof. Adjunto de Física
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: [email protected]
Phone: 598 2 924 98 59
598 2 929 06 48
Fax: 598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
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