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Recently, I have been working with PDOS. I can read and understand PDOS to some extent, but I am not an expert in it. These are some of the graphs I have been working on. Can someone explain how to identify bonding states (such as hybridization states of the structure, distinguishing eg and t2g states from ligand/crystal field theory) from the PDOS? (Comparing your interpretations with mine will help me ensure I am on the right track). I have attached the graphs below.

Thank you.

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  • $\begingroup$ PDoS is probably not the best tool for this, you might want to look at the related COOP or COHP. mattermodeling.stackexchange.com/questions/2368/… might help $\endgroup$
    – Ian Bush
    Commented Aug 1 at 8:04
  • $\begingroup$ BTW it would probably help if you tell us what chemical system the above results are for, and please acknowledge the code you used to generate them $\endgroup$
    – Ian Bush
    Commented Aug 1 at 8:46

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