I am trying to calculate the spin exchange interaction of a material using DFT method. I have calculated the total energy in different spin configuration for a relax structure and make the sets of linear equation. The value I am getting for exchange interaction have unit in eV with value like 1.2 eV. How I should normalize it to get proper unit?

  • 3
    $\begingroup$ Please modify either your title or your main text, because they are asking different questions: calculating J and getting the correct unit of J are two very different things. And please define "proper" in "proper unit", otherwise I may well argue that eV is already a proper unit and you don't need to normalize at all. $\endgroup$
    – wzkchem5
    Jan 31 at 18:10
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    $\begingroup$ Similar question here. $\endgroup$
    – Camps
    Jan 31 at 23:47


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