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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country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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