Author Topic: All zero transport coefficient  (Read 4148 times)

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Offline tigeryzz

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All zero transport coefficient
« on: February 12, 2009, 02:28 »
I has put a zigzag graphene nanoribbon between the Pd electrode under zero bias,SZP basis . The result of calculation show no transport coefficient on -15~10eV. But the DOS calculation show there are state in these energies. I'm very puzzled.

Offline Nordland

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Re: All zero transport coefficient
« Reply #1 on: February 12, 2009, 10:29 »
Is it identical zero or just very small ?

Perhaps if you post the numbers then I can help judge what is the cause :)

Offline Anders Blom

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Re: All zero transport coefficient
« Reply #2 on: February 12, 2009, 10:32 »
If possible, please post input script and output log, incl. the results you refer to. Otherwise there isn't really any chance to check what might be wrong in your specific case. You can also email the structure to me, if you are uncomfortable posting the script publicly.

A zigzag ribbon should of course be metallic, but to get transmission you also need proper alignment with the bands in the Pd electrodes. Your DOS indicates that this is the case (which is nice, this system seems to make sense). Still, zero transmission can be because the calculation converges to a state with zero charge in the central region. It could also be due to strong scattering, real or artificial, between the electrode and the central region, if there is some small mistake in the geometry setup, or if the Pd electrode unit cell is too short (see this post).

Offline tigeryzz

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Re: All zero transport coefficient
« Reply #3 on: February 12, 2009, 12:43 »
The value is all like these:1.70406e-39,2.36701e-39,4.17118e-39,5.34006e-39,I think it is zero indeed.
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