[QE-users] Small query about NiO

[poonamsharma]

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.




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