I want to calculate binding energy of heterostructure crystal via DFT. But I am familiar with CASTEP, not yet have knowledge about any other software. Can I find binding energy of crystal by CASTEP in material studio? If answer is negative , plz suggest me alternative program to do that.
Dear M Atikur Rahman in the context of your interesting technical question please have a look at the following potentially useful literature reference which might help you in your analysis:
First principles methods using CASTEP
Article First principles methods using CASTEP
Fortunately this paper is freely accessible as public full text on RG. Thus you can download it as pdf file. Please also note that a large number of closely related questions have been posted earlier on RG. It might be worth checking the answers given to some of these questions:
https://www.researchgate.net/topic/CASTEP
I hope this helps. Good luck with your research and best wishes!
Yes, you can do this. Assuming you mean the binding energy with respect to the pure compounds, you could compute:
E_bind(A_m B_n) = m.E(A) + n.E(B) - (m+n).E(A_m B_n)
where A_m B_n means the heterostructure with m atoms of element A and n atoms of element B, and E(A) is the energy per atom of pure compound A. I've used the convention that a positive binding energy means that binding is *favourable* (i.e. the energy of AB is lower than that of A and B separately).
Use the same plane-wave cut-off energy that is converged for the heterostructure (this will lead to some cancellation of error) and make sure that your k-point mesh is well converged for all the calculations.
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