[QE-users] Heisenberg exchange

[BARRETEAU Cyrille]

Dear Bessimou milouda


There are different ways to get the J.

A "brute force" technique consists in generating (via super-cell) different magnetic configurations and map the different energies on an Heisenberg-like Hamiltonian.

It can be cumbersome if your system is complicated or if you need the Jij for many neighbours.



Another approach is based on the force theorem and perturbation theory initially proposed by Lichtenstein.

Recently a python code has been developed that can be interfaced with several codes (QE, Vasp, siesta, openmx .). You can have a look at:

https://tb2j.readthedocs.io/en/latest/



Cyrille

________________________________
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
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+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email:     cyrille.barreteau at cea.fr
Website:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
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De : users <users-bounces at lists.quantum-espresso.org> de la part de milouda bessimou <bessimou_milouda at hotmail.fr>
Envoyé : lundi 4 avril 2022 22:20:51
À : users at lists.quantum-espresso.org
Objet : [QE-users] Heisenberg exchange

Hi,
I want to calculate the Heisenberg exchange constants, the exchange which concerns the spin part of the magnetic moment (not the orbital contribution).know  you how to calculation ?
Kind regards.

Bessimou milouda
PhD student at university Fes, Maroc

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