Author Topic: About the energy resolution in Transmission Coefficients  (Read 3905 times)

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Offline hhspace

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Hello, everyone. I want to ask some questions about the energy resolution in Transmission Coefficients. In my calculation, Transmission Coefficients were calculated from -3eV to 3eV with the interval of 10E-4eV. Here is my puzzle, is such little interval of 10E-4eV or the  results calculated with the interval reliable ?

Offline Anders Blom

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Re: About the energy resolution in Transmission Coefficients
« Reply #1 on: April 17, 2009, 18:01 »
You mean, is there any risk that you miss important features in the spectrum by using this resolution? No, that should be fine, if there are peaks etc which are so narrow, they are anyway not going to contribute to the current etc.

Offline Nordland

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Re: About the energy resolution in Transmission Coefficients
« Reply #2 on: April 17, 2009, 20:30 »
If a peak exist in the transmission spectrum, then it can only in the most extreme case be a Lorentzian shaped peak with a half-width at half-maximum of the greens function infinitesimal. Therefore if your energy sampling is roughly in the same magnitude with this half-width, then there is no problem.
Futhermore a peak of this type can only exist, if there is a energy band of the electrode, which has a variation in the entire reciprocal space ( k-points variation ) significant less than the greens function infinitesimal.

Therefore if the default value is used for the greens function infinitesimal, then only realistic case were we could still see this problem, would be a perfect 1d system with a surface state, that was a true molecular state, in the band gap, and no scattering at all. In other words, it is not going to happen, unless you try to create a very artificial system to trigger this exact phenomenon.

Perhaps an atomic chain of non-interacting hydrogen atoms..... :)
« Last Edit: April 18, 2009, 17:27 by Nordland »

Offline hhspace

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Re: About the energy resolution in Transmission Coefficients
« Reply #3 on: April 18, 2009, 02:20 »
Actually, for my two-probe system the feature of meV was found in experiment, and I obtained the same result in my calculation, but was not sure that my calculation is physical or not! And my green_function_infinitesimal was 1.0e-5*eV
« Last Edit: April 18, 2009, 02:58 by hhspace »

Offline Nordland

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Re: About the energy resolution in Transmission Coefficients
« Reply #4 on: April 18, 2009, 04:33 »
Then I think there is no reason to worry!

Offline hhspace

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Re: About the energy resolution in Transmission Coefficients
« Reply #5 on: April 18, 2009, 10:52 »
Thank you for your help!  ;D