References

The implementation details of TB2J:

Xu He, Nicole Helbig, Matthieu J. Verstraete, Eric Bousquet, TB2J: a python package for computing magnetic interaction parameters. Computer Physics Communications, 107938 (2021).

The theoretical background for exchanges calculation is described in

• Initial idea of Green’s function method of calculating J.

  Liechtenstein et al. J.M.M.M. 67,65-74 (1987), (aka LKAG)

• Isotropic exchange using Maximally localized Wannier function.

  Korotin et al. Phys. Rev. B 91, 224405 (2015)

• Full exchange tensor.

  Antropov et al. Physica B 237-238 (1997) 336-340

• Biqudratic term.

  S. Lounis, P. H. Dederichs, Phys. Rev. B 82 180404(R) (2010)

  Szilva et al, Phys. Rev. Lett. 111, 127204

• Downfold method

  I. V. Solovyev, Phys. Rev. B 103, 104428