Calculating the Curie Temperature of a doped TMD System

[Kory Beach]

Hello, I am trying to calculate the Curie Temperature of ferromagnetic monolayer transition mental dichalcogenides (TMDs) that have some dopants. I am new to this type of calclation. I have supercells that I use for DFT simulations, and my idea was to calculate the energy differences in DFT between FM and AFM configurations to get J1 and J2 and then to use those exchange energies for a Monte Carlo simulation using VAMPIRE. First of all, does this strategy make sense? It seems to be what is done by Fuh et al.

If so, how can I generate input files with the coordinates I have? I understand that you can either use the .ucf format or the .mat format, and when it comes to imposing hexagonal symmetry for TMDs it looks like I need a .ucf file. However, I'm not sure I fully understand how to set up such a file, and how many materials I need to specify in the .mat files for, say, a supercell of WSe2 doped with one Vanadium atom.

Any guidance on this would be very helpful. Thank you very much!

[DibyaR Prakash]

[soumyakanta panda]

Hi

I have same problem with my system.

If you have solve the problem regarding the creation of UCF file kindly help me. I want to construct a file for VSe2.

Thank you 

Soumya