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 BonfĂ
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.
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users