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mailhexu / TB2J

a python package for computing magnetic interaction parameters
BSD 2-Clause "Simplified" License
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[Important] Theoretical Discussion #53

Closed servant1991 closed 3 months ago

servant1991 commented 3 months ago

In the example of SrMnO3, if we additionally consider the Mn-O exchange interaction J in the TB2J software, what is different with the only considered Mn-Mn one. Assuredly, the J between Mn atoms is dominated, while the J between Mn-O is negligible. For most magnetic systems, it is reasonable to only consider the J between magnetic atoms. In this case, the calculated J between the total energy mapping and magnetic force method are consistent. However, if the exchange interaction J between the magnetic and ligand atoms is considerable. Is it credible when we only concern the J between magnetic atoms.

mailhexu commented 3 months ago

Hello, If the J(metal-ligand) is large, then you can do a downfolding to get an effective J'(metal-metal）, and see how much the difference to the J(metal-metal) without downfolding is, which gives an rough idea on how important it is. Best regards, HeXu

servant1991 commented 3 months ago

Dear HeXu: How to do the downfolding? Can you give me some advice? Best regards, K.Sheng

mailhexu commented 3 months ago

Hello, The procedure for the downfolding can be found here: https://tb2j.readthedocs.io/en/latest/src/downfold.html Best regards, HeXu