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15

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 ...


11

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 ...


5

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. https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.86.253


5

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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