Hi i am new to CDW concept and could not find any tutorial on CDW calculations in VASP for monolayers.
Can you kindly share a relevant tutorial link as a start up.
CDW for TaS2 monolayer
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fabien_tran1
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Re: CDW for TaS2 monolayer
Hi,
The key point is to consider a simulation box that is large enough (i.e. a supercell) to accommodate the charge density waves. A quick search for works on CDW that provide some details are for instance
https://doi.org/10.1021/acsnano.4c15914
https://doi.org/10.3390/nano12030504
The construction of a supercell can be done with the VESTA program (https://jp-minerals.org/vesta/en/), for which several tutorials on youtube are available.