how to calculate exchange constant values in CoFE2O4

[Tulshidas Darvade]

Hello Everyone

I am trying to calculate the exchange constant in spinel ferrite to find Cuire tempreature my subsituted Cobalt ferrite. I don't know to start. It means how to prepare input files for TB2J analysis. I am using Quantum Espresso to do DFT analysis. 

regards 

Tulshidas Darvade

[Xu He]

Hello, 

For using Quantum Espresso - TB2J, the procedure is to first construct the Wannier function Hamiltonian, then use the Wannier90-TB2J interface. 

The tutorial can be found here:

https://tb2j.readthedocs.io/en/latest/src/wannier.html

, which use ABINIT-Wannier90-TB2J as an example. For Quantum Espresso it is very similar. 

You can also find some examples using this QE-Wannier90-TB2J here: https://github.com/mailhexu/TB2J_examples/tree/master/Wannier

Best regards, 

HeXu

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