TranSIESTA: Bulk Electrode Repetition in x and y
Based on what I can gather, Transiesta requires the use of bulk electrodes. If this is the case, is it necessary in defining the unit cells of the scattering region and electrodes that they be of such dimensions that in being repeated in x and y the electrode regions are 'continuous' - i.e. that the spacing between repetitions is the same as in the bulk of the electrode?
If I've not made myself clear, the following will hopefully serve to illustrate. Suppose I am working with Au (1 1 1) electrodes. Should I make sure their unit cells such that if they are stacked in x and y I would see an unbroken Au (1 1 1) crystal? Would I see different results if I made the unit cell far bigger in x and y, so that there would be large spaces between the repeated electrode structure?
And, finally, if I'm wrong about Transiesta requiring bulk electrodes, is it true that the unit cell dimensions in x and y are arbitrary, so long as they contain fully the electrode and scattering regions?
Thanks!
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- Nick Papior
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