contour plot

[HIMANI]

I want to plot the contour plot for vacancies present at si-al2o3 interface. Can anyone provide me script for it?

[Anders Blom]

Contour plot of what?

[HIMANI]

contour plot for showing traps and vacancies at the interface.

[HIMANI]

We want the same contour plot for defects at si-al2o3 interface as given in the attachment for si-si3n4 interface in fig. 4. Is there any provision in this simulation tool to get this plot?

[Anders Blom]

So you want a contour plot of the defect density. That's pretty essential information - how could anyone know you didn't mean a contour plot of the electron density, or electrostatic potential, or something else...

Yes, you can do this kind of study using ATKClassical, since ATK contains the essential ingredients needed: the Tersoff potential by de Brito Mota, the capability to do MD (also the melt and quench preparation step), and to compute the local coordination of atoms, i.e. produce the data that can be turned into the contour plot.

But it's not a single script to do all this, it's a big scientific study.

[HIMANI]

We are not having the license for the ATK CLASSICAL. Is there any other way to do this?

[Anders Blom]

ATKClassical is free for academic customer who have a valid license for ATK 2014 or later. You just need to contact the sales office that provided the license and add this feature to your license file. If you have an older version of ATK (13.8 and older) then you cannot use this, however.

[HIMANI]

Thank you sir!
Please provide me with further assistance for how to plot this defect density plot?
Which analysis we need to do and which view will provide this kind of plot?

[Anders Blom]

You should follow the steps outlined in the article. For instance,  to amorphize the system you may follow the tutorial: http://quantumwise.com/publications/tutorials/item/845
Then you run the MD simulation, I can warmly recommend our MD tutorial http://quantumwise.com/publications/tutorials/item/732-basic-molecular-dynamics-tutorial
Finally the local structure analysis will be similar to this tutorial: http://quantumwise.com/publications/tutorials/item/576

[HIMANI]

I have followed your tutorial and generated my structure. Now I need to plot the electron localization function for it like it is given in the above paper. How can I modify the ELF to get the desired contour plot?
 Please do reply.

[Anders Blom]

The paper you attached has no ELF plot.

[HIMANI]

Sorry!! I m talking about the plot mentioned in this paper(Fig. 6). Please check!!
And also tell how to plot the defect density plot mentioned in the previous paper?

[Anders Blom]

To plot ELF, just calculate it (it's one of the available analysis options for DFT calculations in ATK) and then plot it as a cutplane (contour plane) using the Viewer.

The defect density plot is a rather special one, but the method to produce it is described in the paper, you can just follow that.

[HIMANI]

K sir!!
Thanks..