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I have been using transiesta and TBTrans to calculate the transmission curves of some materials. Could I theoretically compare the Transmission states with the states in the Density of States and the corresponding Local DOS?

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Sure, they are related since there can only be transmission if there are states.

  1. An electron can only be transmitted if it exists at that energy in the bulk electrode.
  2. Then the electron needs to transport across the device region, if there are no states at the electron energy it will decay in the device region and likely not reach across to the other electrode.

So they are definitely correlated. A low/high electrode DOS means a low/high transmission, provided a wide-band DOS of the device region.

There is lots of information hidden when comparing DOS and transmission, such as whether some states are localized (non-transmittive) or not. Say if the electrode + device region DOS is large, but there is no transmission, then the states are likely extremely localized and one should investigate whether the device DOS are weakly coupled to the electrodes.

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  • $\begingroup$ Thanks. Are there any tutorials/examples about this? I'm interested in learning more on this. Moreover, when you say 'the electrode+device region DOS', would it be sufficient to calculate the latter in a normal siesta calculation? $\endgroup$
    – Laura
    Jan 25, 2023 at 9:55
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    $\begingroup$ I don't know exactly about any tutorials, but playing around with tight-binding models and knowing the physics behind them is a great first step. Is siesta an negf solution? If not, how can you/should you compare different calculations based on different methods? $\endgroup$
    – nickpapior
    Jan 25, 2023 at 10:16

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