Author Topic: K points for graphene nanoribbon  (Read 7842 times)

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Offline Luis M. Villamagua C.

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K points for graphene nanoribbon
« on: November 21, 2013, 15:07 »
Hi everyone,

I need to work with graphene nanoribbon (AGNR and ZGNR) and I was advices to optimize the primitive structure, find the adecuate K-points for it and then expand the nanoribbon.

Unfortunately, I do not know how to do this process and I think there should be a rule of thumb or papers that can allow me to get those point in an easier way. Can someone help me with this???

Thanks in advance for your help,
Luis

Offline Dipankar Saha

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Re: K points for graphene nanoribbon
« Reply #1 on: November 21, 2013, 18:20 »
I wonder if there is any thumb-rule as such.../ Alignment of  K-points in Monkhorst-Pack Grid  is used for getting an accurate alignment to the Fermi Level..../ So, It may seem like more no. of K-points will give you a more accurate result... which is eventually not true..../ As you mentioned your device structures are mainly GNRs....so, It can be considered as the quasi one-dimensional system...Thereby once you make a device ("device from bulk") of such materials.... the Z-axis, that is the transport direction, should be the matter of concern...Thus, you can set a large K value in c-direction...and rest are not that significant....Therefore, you can take 1*1*99 or so, depending on the length of your device(no. of atoms actually), the method that are you using, and the computational complexity. ...../ But, as I said, a whole lot of K-point is not a better choice always...for e.g. to find out the band diagram of a unit cell of graphene if you use 1*12*12 (Ka-Kb-Kc), or 1*13*13 your results will be significantly worse than the result you will get for 1*3*3 (considering almost all other values up to 1*20*20). But, exceptionally, 1*16*16, or, 1*9*9  provides very good result.

So,setting the proper alignment of K-points, itself is tricky thing.... and as I said, depending on the required accuracy, method that you are using and obviously the dimensions of your system, ....you have choose it very carefully.....  :) 
« Last Edit: November 21, 2013, 18:24 by Dipankar Saha »

Offline Dipankar Saha

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Offline Dipankar Saha

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Re: K points for graphene nanoribbon
« Reply #3 on: November 23, 2013, 04:43 »
Dr. Blom

Sir, this will be very much helpful...if you kindly share your thoughts regarding this issue...  :) / (Is there any "rule of thumb"??)

Offline Anders Blom

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Re: K points for graphene nanoribbon
« Reply #4 on: November 24, 2013, 23:51 »
For a 1D system like a nanoribbon it's very simple: use (1,1,many), where "many" is probably 50-100 or so. Alternatively a lower number can be used as long as it's a multiple of 3, like 27 or 30, but a safe number like 60 should not be much slower.

Graphite/graphene and derived structures can be a bit tricky, if you consider e.g. a whole sheet, since the electron density is around the K point, so you have to hit that by using preferably 3N points where N is integer.

In general the rule is that you start small and then increase until your results don't change a lot. You do not, however, have to do this for the "end result", like run the whole geometry optimization over and over for more and more k-points. You check some characteristic feature of the system, like the electron density, total energy, band gap, or so, for a given structure (fixed geometry which is at least reasonably close to the expected one), and then use the so-determined k-point sampling for the main calculation.

Offline Dipankar Saha

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Re: K points for graphene nanoribbon
« Reply #5 on: November 25, 2013, 17:23 »
Anders Blom

Thank you sir...for those details.....