Namaskar (Hi). I want to create monolayer of crystals of different crystal structures . How-ever, i am not able to fully understand
1) How to build a perfect monolayer ?
2) How to know the monolayer we have build is the correct one ?
I have gone through youtube videos still i am not satisfied. Please do provide me some guidance. Thank you so much for your time.
Please note :- I am not using VASP or any other related paid softwares.
Actually, you have two way to create:
1) More reliable way, cut "100", "010", "001", "101", "110", "011" surfaces from your bulk structures. Then, do the relaxation process of these cutting (1 layer) surfaces after putting the reasonable vacuum level in the z-direction, in order to find the ground state minimum structure. After this, you should be sure that there are not negative frequencies in a phonon dispersion calculation in the ground state minimum structure.
2) Another way, you should look at the most common "1 layer crystal structures" in literature: "1H", "1T", "alpha", "beta", and so on. Put your bulk structure's atoms in one of these structures and do the relaxation process for obtained ground state minimum structure. After this, you should be sure that there are not negative frequencies in a phonon dispersion calculation in the ground state minimum structure.
If you do not find any negative frequencies in a phonon dispersion calculation in your creating 1 layer structures, you can say this structure can be synthesized.
Dear Saransha Mohanty
1) A very simple monolayer for [001] orientation can be built by 1 x 1 x 5 supercell from the 1x1x1 unit cell of the corresponding bulk system. Make the c parameter of the crystal structure 5 times larger but keep the crystal itself to be 1 x 1 x 1 in size.
As an example from our previous publication, please visit:Article Ferromagnetism and structural deformation in monolayer alpha...
In the paper, we have shown the crystal structure model.
2) Please use VESTA or XCrysden first to make sure that your input file is correct in terms of the initial crystal structure. Then, you can compare the previous reports discussing the similar/same system. You might find that they would show their crystal structure model.
Good luck
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