Band Structure at different voltages

Asked by Elder Augusto Viana Mota on 2020-07-09

Dear SIESTA users,
How can I calculate the band structure at different voltages? My device is a carbon nanoribbon with 5 unit cells in device region. Should I define in ".fdf" file the device unit cell and calculate it? How can I do this?

I really appreciate your help

Best regards

MSc. Elder A. V. Mota

Question information

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Solved by:
Nick Papior
Solved:
2020-07-10
Last query:
2020-07-10
Last reply:
2020-07-10
Best Nick Papior (nickpapior) said : #1

You can't calculate the band-structure for a system at a given bias. It is an infinite system with a potential drop in the middle, so there is not periodicity along the transport direction.

Thanks Nick Papior, that solved my question.