[Wien] crystal field splitting

[Lan, Wangwei]

Dear Wien2k user:


I am very new in WIEN2k. Now I am running case on our crystal system which contains a transition metal Cr. I am particularly interested in the d orbital splitting, the energy levels of 5 d orbitals. Does anyone know how to calculate the orbital splitting using WIEN2k?


I'v read several papers, they use wannier90 to calculate the on site energy, then interpret that on site energy difference as crystal field splitting. However, when I apply this method, I got controversy  results as our group theory analysis. I seriously doubt about this kind of interpretation, hope you can help me. Thanks very much.




Sincerely

Wangwei Lan
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