I want to study the properties of NiO as a hole transporting material adapted for perovskite solar cells using Quantum ESPRESSO.

From Materials Project website, I saw that NiO can exist in different crystal structures. I intended to choose the most stable structure, but from literature I see that researchers also work with other metastable crystal structures of a material.

Knowing that any material can have more than 2 metastable structures, can someone explain to me why do I have to choose a structure and not another?

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    $\begingroup$ Whenever you start a computational project, you should get familiar with the existing experimental and theoretical results. Off course, it is impossible to read everything, but model building ("which crystal structure I should choose") is ideally rooted in realistic assumptions that you gain from pre-existing data. E.g if there is no data, choosing the most stable structure is a good guess. It might happen that there are several low-energy metastable structures, then you should either test all or learn more about the fabrication process, data from characterization etc. $\endgroup$
    – Greg
    Feb 16 at 15:00
  • $\begingroup$ I gave my +1 long ago, but have you got an answer from elsewhere over the last few months? Are you still actively in need of an answer to this particular question? Please update us! Was Greg's comment helpful? $\endgroup$ Oct 21 at 15:52