[QE-users] Small query about NiO

[Pietro Bonfa']

Dear Poonam,

table I in PRB 86, 115134 (2012) reports that NiO has R-3m symmetry 
according to both DFT+U and experiments (see references therein).

Bes regards,
Pietro

---
Pietro Bonfà
University of Parma



On 2/23/23 15:15, poonamsharma 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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