[QE-users] oxidation state of the Mn-atom

[OUKAHOU SAID]

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.


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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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