I would like to carry out some computational (atomic and molecular) calculation for a perovskite material am working on,however the structure of this material isn't readily available from the current crystallographic databases (CCDC or Crystallography Open database). My alternative is to take a simple structure such as MAPbI3 and then build my structure from it.
Question
- Is this a viable option and what would be the drawbacks of using this approach?
- What other options to i have to be able to come up with an equivalent structure for my calculation.
Note:
My structure for analysis is a mixed-cation mixed-halide perovskite
Hello Geoffrey Aligula
Convert crystallographic to computational file is not so simple. I would like to ask what is the kind of calculation you are planning to do, or what is your objective with computational.
About the structure, MAPbI3 looks simple, but It's terrible to draw. Choose another structure like CsPbI3, because MAPbI3 has the organic cation, which is not easy to model.
So, in order to help you, you would like to ask about what you want to do. There are things in computational I can do, but there are things I can't.
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