Author Topic: How to calculated a bend two-probe system in ATK?  (Read 1094 times)

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Offline zhangguangping

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Dear ATK supporters,

I am wondering whether ATK can calculate a two-probe system with bend angle, like the one in the following article

 http://pubs.rsc.org/en/Content/ArticleLanding/2018/CP/C7CP08462E#!divAbstract

Thanks in advance.

/Guang-Ping Zhang

Offline Petr Khomyakov

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Re: How to calculated a bend two-probe system in ATK?
« Reply #1 on: May 14, 2018, 13:16 »
QuantumATK assumes that the electrodes attached to the central region of the device are periodic in the C (z)-direction. If you cannot make them periodic, then you will not be able to do transport calculations for such as a system, using the current implementation of the NEGF formalism in the QuantumATK.  One would have to implement a multiterminal NEGF approach for this kind of calculations, combined with a multigrid method.

Offline zhangguangping

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Re: How to calculated a bend two-probe system in ATK?
« Reply #2 on: May 14, 2018, 15:33 »
QuantumATK assumes that the electrodes attached to the central region of the device are periodic in the C (z)-direction. If you cannot make them periodic, then you will not be able to do transport calculations for such as a system, using the current implementation of the NEGF formalism in the QuantumATK.  One would have to implement a multiterminal NEGF approach for this kind of calculations, combined with a multigrid method.

Dear Petr Khomyakov,

Thanks for your reply.
It should be pointed that it is periodic for the right electrode in the C (z)-direction. Meanwhile, the point is that the vector A of the right electrode has a projection along z-direction. Is it allowed in ATK?

With best regards,

/Guang-Ping Zhang

Offline Petr Khomyakov

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Re: How to calculated a bend two-probe system in ATK?
« Reply #3 on: May 14, 2018, 16:37 »
If I divide the right electrode into layers with out-of-plane direction along the z-axis, the right electrode does not look like periodic in the z-direction.

Offline zhangguangping

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Re: How to calculated a bend two-probe system in ATK?
« Reply #4 on: May 15, 2018, 03:30 »
If I divide the right electrode into layers with out-of-plane direction along the z-axis, the right electrode does not look like periodic in the z-direction.

Dear Petr Khomyakov,

Thanks very much for your reply. As shown in the attached figure, the vector A of the right electrode has a projection along z direction. Meanwhile, as shown in (b), it can be periodic. If I understand correct, in this case, ATK can not solve this case.

Thanks very much.

/Guang-Ping Zhang