How to calculate crystal field splitting energy in my material?

25 January 2025 0 4K Report

How can I calculate crystal field energy of my john teller distorted CuO6 octahedra? I am an experimental physics scholar. By performing EXAFS, I got the local environment of Cu2+. Is point charge model is good for determining this energy? I know it's not exact. But atleast I can get an idea of the order of the energy, so that I can compare it with spin-orbit coupling energy? Or is there any other method for quicker approach? Please let me know.

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