[QE-users] Small query about NiO

[poonamsharma]

Dear Pietro Bonfà.

Thank you so much for clarifying my doubt and your useful suggestion.


Thanks and regards,

Poonam S.






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Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.



On Thu, Feb 23, 2023 at 7:45 PM poonamsharma <poonamkaushik40 at gmail.com>
wrote:

> Dear Experts,
> I have one query about the NiO structure. As per the literature, NiO is a
> rocksalt type of structure ( NaCl type) and exhibits an antiferromagnetic
> ordering of type-II fcc. I considered the same structure in my calculations
> and found FM state is more stable instead of AFM. After searching a bit
> more, I found that in DFT studies, the rhombohedral structure of NiO is
> considered. I tried with the rhombohedral structure of NiO and found the
> AFM state is more stable. I am not able to understand which structure I
> should consider for further studies. If anyone is familiar with this
> problem, please suggest.
>
> Thanks and regards,
> Poonam S.
>
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
>
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