Hello everyone, The question: if one has the case where left_elec is different from right_elec (STM setting, for example), how are periodic boundary conditions, PBC, considered in calculating the scattering region density matrix?
As I understand it, the second step in a transiesta calculation involves constructing a density matrix for the scattering region (SR.DM), which will then be used to couple the Green function of the left(right) electrodes to the left(right) scattering regions boundaries. When defining the SR one has to include atoms at the left(right) that are equivalent to bulk atoms in the left(right) electrode. So when one self-consistently computes SR.DM using PRBs, a spurious interface is created, similar to having a left_elec | right_elec interface, creating a dipole. This might lead to fabrications that are unphysical. Am I correct? If so, then I presume that one has to place a vacuum at the two ends of the SR so that one doesn't run into the spurious interface between the two electrodes. Is that the case? If not, can someone correct me? Thank a lot! Diana Diana Otálvaro [email protected] Computational Material Science MESA+ Institute for Nanotechnology University of Twente Carre 4049 Postbus 217 NL-7500 AE Enschede tel: +31-53-489-2986
