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

[Terry Frankcombe]

Hi Oukahou & others

An approach we have had some success with, depending on the possible
states you are trying to distinguish, is to look at the spin density
around a nucleus.  That is much more sensitive to formal oxidation than
the charge density.  But YMMV.

Ciao
Terry


On Tue, 2021-02-09 at 17:45 +0100, OUKAHOU SAID wrote:
> 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
> 
> 
> 
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users