Heisenberg exchange and DMI from DFT-calculated supercell total energies

Tools for preparing magnetic supercells and extracting (anisotropic) exchange interaction and DMI from their total energies (calculated for instance by DFT).

pip install totEnJ

If you find this package useful, please cite L. Vojáček*, J. M. Dueñas* et al., Nano Letters (2024).

Usage

See the Jupyter notebooks in the ./examples folder.

Heisenberg exchange

Calculate Heisenberg exchange (in-plane and out-of-plane, uniaxial anisotropy) from total energy of magnetic supercells.

DMI

Calculate Dzyaloshinskii-Moriya interaction coefficients to arbitrary neighbor from DFT total energy for a linear chain (for now) - many systems will be equivalent however.

• nice-to-have functions:
  • automatically decide what spin spirals to use for a given problem and construct the supercells (and MAGMOM tag)
  • choose along which unit cell vector