I am studying nano-scale constrictions in semiconductor materials. Imagine two nano-particles joined together by a single point of crystalline contact to look like an hour-glass filled with sand. Since this structure consists of around 3000-4000 atoms for a unit cell, running DFT based calculations is not feasible with the computational resources available at hand.

The study requires the comparison of electron scattering between several of such structures, all with similar shape but with different cross sectional area at the constriction. Also the variation of surface area and volume between the individual structure configurations is relatively insignificant compared to the cross section of the constriction.

In this case, would it be acceptable to simply take the cross section of the constriction (modeled as an infinitely long section), and evaluate the electron relaxation time while neglecting the larger sections?

I am aware that looking at the complete structure would be the best way to go, but it is not feasible for the study. If there is an alternative feasible approach, I'd be happy to try it out.

  • $\begingroup$ I gave my +1 long ago, but just wanted to check how things are going now since it's been 13 months since you first asked the question! Did you figure out the answer? Are you still working on it? $\endgroup$ Jan 31, 2023 at 21:13
  • $\begingroup$ @NikeDattani, neglecting the larger sections yielded closely similar results to when the larger sections are included. To figure this out, I had to reduce the system sizes and the shapes. However the publication where I used these results were just submitted a week ago. So I'll give an update after I hear from the peer review process. They would probably be the better candidates to judge the suitability of the method. $\endgroup$
    – PBH
    Feb 2, 2023 at 3:13
  • 1
    $\begingroup$ Thanks! I've added this question here and look forward to seeing an answer after you see the referee report! $\endgroup$ Feb 2, 2023 at 3:26
  • $\begingroup$ Actually this question is coming up over and over again while I'm trying to solve as many questions in the unanswered queue as possible. Returning to the same question multiple times causes some inefficiencies with this process. Do you mind if we temporarily close the question (i.e. remove it from the unanswered queue) under the condition that we can re-open it whenever you ask us to? All you would have to do is ping me in a comment here and we'll re-open it. $\endgroup$ Feb 7, 2023 at 2:46
  • 1
    $\begingroup$ @NikeDattani, no problem. Lets do that. $\endgroup$
    – PBH
    Feb 7, 2023 at 7:57