Dear SIESTA developers and users,
I have the following two questions about TRANSIESTA and I'm really looking forward to getting some help. 1. In the two-electrode calculation (N = 2 electrode calculations), when I set (TS.Voltage = 0.4 eV), does the potential of the left electrode drop by -0.2 eV and that of the right electrode rise by 0.2 eV ? 2. In the following example, what do (-a3), (1), (+a3) and (-1) stand for respectively ? (Some modifications were made according to article "N. Papior et al. Manipulating the voltage drop in graphene nanojunctions using a gate potential. Physical Chemistry Chemical Physics, 2016, 18(2):1025-1031. [DOI: 10.1039/c5cp04613k]") %block TS.Elecs Left Right %endblock %block TS.Elec.Left HS ../../lead.TSHS semi-inf-direction -a3 chemical-potential Left electrode-position 1 used-atoms 90 %endblock %block TS.Elec.Right HS ../../lead.TSHS semi-inf-direction +a3 chemical-potential Right electrode-position end -1 used-atoms 90 %endblock Thank you very much! Wei | | 肖威 | | xiaowei951...@163.com |
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