Author Topic: ATK-SE Slater Koster, DFTB: transmission property.....  (Read 2767 times)

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Offline Dipankar Saha

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ATK-SE Slater Koster, DFTB: transmission property.....
« on: November 29, 2013, 18:38 »
Sir,
May be these questions are repetitive...But, I really need to know the answers.....
 
1) Whether the semi empirical Slater-Koster model (with DFTB,CP2K basis set) can be (rather, should be) used to find out the transmission property of any defected (where the periodicity has been perturbed ) carbon based system ??    Is the default one is "Pi" model..??
2) If yes, then.... can the max. interaction range be varied....to any higher value from the default 10 angstrom....so that it can provide more accurate results??
Besides, I wanted to know that....

3) If I have to look at the fact that, how a perturbation hampers the overall transmission in case of any electrical transport (from one port to the other)........ then, where should I set the energy value pointer...??  Should I set it to the point...for which I'm getting the max. transmission??
« Last Edit: November 30, 2013, 02:48 by Dipankar Saha »

Offline kstokbro

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Re: ATK-SE Slater Koster, DFTB: transmission property.....
« Reply #1 on: December 2, 2013, 10:44 »
The DFT model is most accurate, so I recommend using that instead of ATK-SE. Please go through our tutorials to learn the basics of ATK.

Offline Dipankar Saha

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Re: ATK-SE Slater Koster, DFTB: transmission property.....
« Reply #2 on: December 2, 2013, 15:48 »

Thank you Kstokbro .....  :)

Actually, as we all know,....ATK-DFT would be the right choice for such a problem.... So that is fair enough.  But what I tried to know {by the- question no. 1) and 2).....} was little bit different..... 

A] When I have the limitations of choosing the ATK-DFT model, considering the computational complexity, amount of time to be taken etc. for a large enough super cell.... then, how far this will be accurate to use the ATK-SE Slater-Koster model (with DFTB,CP2K basis set)??

B] A little bit of trade of with the accuracy can still be accepted.... But will the Semi-Empirical model at be at all be valid for system having defect/perturbations??
.......Or, is this a strict no no??
C] ...........And, is it meaning full to vary the max. interaction range  to any higher value ....???


Anyways.............. :)

Offline Anders Blom

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Re: ATK-SE Slater Koster, DFTB: transmission property.....
« Reply #3 on: December 2, 2013, 23:19 »
It very much depends on what type of defects you are considering. My experience is that at least if you are looking strictly at carbon, and the defects are geometrical, meaning some atoms missing, or you are tailoring the shape of a nanoribbon, adding Stone-Wales defects to nanotubes, etc, then even very simple tight-binding models can give a qualitative picture that is fairly accurate. But if the question is more about various chemical species being absorbed, or there is a very specific dependence on bond lengths or out-of-plane effects such as warping or buckling, then probably only DFT will capture the effects.

The max interaction range can be changed a bit, the default is a bit low, but increasing it also can make the Huckel models for instance about as slow as DFT. It's more important to have the correct dependence of the matrix elements with bond lengths and angles, than necessarily have 4th, 5th, etc neighbor interactions.

In general, I do not recommend the CP2K basis sets without careful testing - simply because I haven't tested them myself very much, and when I did I wasn't happy about the results. I would rather say, if you are looking for very simple things like graphene ribbons where the shape changes a lot, try the simple pi model by Hancock, else for a bit more complex stuff the Cerda model for graphite (also works nice for graphene - but remember to use Hoffmann Hydrogen!). With some testing, perhaps the sp3d5s* models of Jancu, Bassani can be useful.

For DFTB (whether Hotbit, CP2K, or dftb.org parameters) I would first test the parameters against known band structures, like graphene, nanoribbons, etc, where a comparison with DFT is cheap. If you get decent results, then you can use it for transport

Offline Dipankar Saha

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Re: ATK-SE Slater Koster, DFTB: transmission property.....
« Reply #4 on: December 3, 2013, 15:00 »
Anders Blom,
Sir, thank you so very much......./ Exactly these are the few lines which I was trying to know for the last couple of days..../ These details will be of great help.... :)