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asche1 / PyCrystalField

Code to calculate the crystal field Hamiltonian of magnetic ions.
GNU General Public License v3.0
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other magnetic ions #7

Closed rpday closed 2 years ago

rpday commented 2 years ago

Hello,

thanks for building this project! I have the impression that the set of magnetic ions is limited -- specifically there are only tri-valent rare-earths included. Is it possible to include support for others, e.g. Eu2+?

Thanks!

asche1 commented 2 years ago

Hi Ryan,

You are right that PyCrystalField's point charge calculator is limited to certain ions---these are the ones where I could find well-defined point charge constants. In principle you could add this functionality yourself if you can find the proper constants for non-trivalent ions, and I could show you how to insert these into the source code. That being said, beware: Eu2+ has a quenched orbital moment (electronically equivalent to Gd3+) and therefore has a very minor response to ligand fields. I would not attempt a point charge model for this case.

-Allen

rpday commented 2 years ago

Hi Allen, thanks for the reply. That's a good point on the Eu2+ orbital moment, I'll keep this in mind.

Best, Ryan