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I want to calculate wulff construction for CuO of space group C2/c. Can any one help me with its crystallographic plane/Miller indices and their corresponding relaxed surface energy? If you can provide any related paper that will be very helpful..

Note that, I know the Miller indices of CuO, but doesn't know their corresponding surface energy.

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    $\begingroup$ I would imagine that if you already know your surface facets, you could calculate these surface energies using your tool of choice - quantum or classical force field-based methods. A starting point know how to do this could be David Sholl's textbook Density functional theory: a practical introduction. $\endgroup$
    – gogo
    Aug 15, 2020 at 16:47
  • $\begingroup$ I was hoping to have a paper that I can cite directly. $\endgroup$
    – Shafayet Rahat
    Aug 15, 2020 at 17:04

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I recommend that you calculate directly. You can use a package like ASE to generate terminations of a given surface using the build module. For the treatment of surface energies I would refer you to this paper. If you find that an automated approach to surface terminations would be useful you may also want to look at CatKit.

Once you have surface energies, wulff constructions can be done using WulffPack.

As for a source for CuO surface energies, I did not find a good source in my quick search but you can probably find a couple sources for different facets. I don't recommend you go this route though as you will have to piece together different results from different papers. Though, to some degree this is good. This means it will be a useful result in of itself.

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  • $\begingroup$ +1. Considering how fast we got an answer, this question has potential to appear on HNQ if the question and answer get enough upvotes. $\endgroup$
    – Nike Dattani
    Aug 15, 2020 at 18:46
  • $\begingroup$ @Tristan Maxson I'm not good in crystallography. Can you plz share some resource for surface termination and how to use them? +1 for your answer. $\endgroup$
    – Shafayet Rahat
    Aug 16, 2020 at 6:34
  • $\begingroup$ All I have is the cif file of that structure and its corresponding xrd peak miller indices. $\endgroup$
    – Shafayet Rahat
    Aug 16, 2020 at 6:38
  • $\begingroup$ Do you have any experience with computational modelling? If not, then you may need to find paper resources or find someone who can do this work for you. Learning shouldn't be too difficult either but it helps massively to have someone to show you initially. $\endgroup$
    – Tristan Maxson
    Aug 17, 2020 at 0:23
  • $\begingroup$ @TristanMaxson I do have some working experience in quantum espresso software and dft calculation but at a beginner level. $\endgroup$
    – Shafayet Rahat
    Aug 19, 2020 at 17:03

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