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

[Nicola Marzari]

some references that might help

https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.166403

https://journals.aps.org/prx/abstract/10.1103/PhysRevX.10.041031

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00281



On 09/02/2021 19:59, Offermans Willem wrote:
> Hi Oukahou and Quantum Espresso friends,
>
>
> If you look for a method to give you the oxidation state you want, then
> I would stop looking and take the oxidation state you want.
>
> However, if a method gives you a certain oxidation state, then this is
> the oxidation state you obtained under certain conditions and applying a
> certain methodology. If you don’t feel comfortable with the obtained value
> and you have reasonable doubts about the methodology
> or conditions (parameters), you should focus on the latter. If you need
> help with this, you should disclose the methodology and/or the
> parameters to us and discuss what you think might be wrong or
> needs reconsideration.
>
> I’m pretty certain that someone wants to help you out or give you advice.
> With the information at hand, it will be very difficult.
>
>
> Met vriendelijke groeten,
> Mit freundlichen Grüßen,
> With kind regards,
>
>
> Willem Offermans
> Researcher Electrocatalysis SCT
> VITO NV | Boeretang 200 | 2400 Mol
> Phone:+32(0)14335263 Mobile:+32(0)492182073
>
> Willem.Offermans at Vito.be <mailto:Willem.Offermans at Vito.be>
>
>
>> On 9 Feb 2021, at 17:45, OUKAHOU SAID <oukahousaid40 at gmail.com 
>> <mailto:oukahousaid40 at gmail.com>> 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/
>>
>>
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