Hello QE-users, I am working on lithium ion batteries specially on cathode materials. For instance, I am doing a simulation on the active material LiMnPO4, and I want to calculate the oxidation state of the Mn-atom in LiMnPO4. I would be grateful if anyone can help to figure out the oxidation state of the Mn-atom. I have used bader charge analysis for LiMnPO4. however it doesn't give me the oxidation state that i want. thank you in advance.
--- Best regards, Oukahou said ************************************* *PhD Student* *Laboratoire des sciences des Matériaux, des Milieux et de la Modélisation (LS3M)* *Faculté Polydisciplinaire de Khouribga* *Université Sultan Moulay Slimane* *Béni Mellal , Maroc*
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