Curie temperature

[Imran Khan]

Dear All,

I want to calculate the Curie temperature of bilayer Cr2Ge2Te6. As it has a hexagonal structure, so to make the Cr.ucf file I used 

cif2cell cgt-mini.cif --no-reduce --supercell=[[2,1,0],[0,2,0],[0,0,1]] -p cif -o cubic.cif to convert it to cubic cell. In Cr.ucf file, I only include magnetic atoms (Cr) and remove all other Ge and Te atoms. My lattice constants were  11.97349, 13.82580 and  10.72 angstrom. Where 10.72 was the thickness of the bilayer system. Besides, I only considered three nearest-neighbor interactions J1, J2 and J3. J1 and J2 are in a layer and J3 is interaction with the second layer atom. After running vampire I obtained the following in output file,

0       0.0015581

5       0.00275636

10      0.00279672

15      0.00279704

20      0.00280583

25      0.00277811

30      0.00278439

35      0.00275673

40      0.00275899

45      0.00276096

50      0.00279904

55      0.00275929

I guess the problem is in the Cr.ucf file. I will be grateful if someone gives me some suggestions to fix the problem in the .ucf file. Or some script to generate the neighboring interactions up to 3rd or 4th nearest neighbor.

Thanks in advance

[El-Alami Slimane]

Hi Imran, I want to do a calculat  the Curie temperature of Mn4N, Can you help me please?

[DibyaR Prakash]

Hi Imran if you could solve the problem of Curie temperature please share it.

Best Regards