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This is an important question that isn't answered yet, and I've been doing some work with charged defects recently so I'll attempt an answer--though I readily admit I am not really an expert (i.e. I don't work on developing these correction approaches). I'm not familiar with many approaches apart from DFT, so I'll limit my answer to that area. In DFT at ...


First of all, I assume that you are taking VASP to perform your calculation. Secondly, I assume that your structural defect is taking a Hf atom from your structure. (You can deal with substitutional doping with similar logic.) Thirdly, for the HfS2 monolayer, there are two phases, namely T-phase and H-phase. The T-phase monolayer was fabricated in the ...


You should use a large enough supercell such that the effect of vc-relax and relax are negligible. This means that the strain due to the impurity is local. The following paper provides a comprehensive review on defect calculation in DFT.


Arkadiy Simonov and Andrew Goodwin have a nice review out on the arXiv regarding designing disorder into materials, that can elicit unique topological states [1], and there is are some older reviews discussing specifically crystallography [2,3]. For a more robust mathematical treatment, this paper focuses on abstraction with a set of good physical examples [...

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