The nickel oxide has the NaCl structure with the atomic posotions: Ni (0,0,0) et O (0.5,0,0) and the space group (Fm3m=255)
The results of non magnetic calculation are as following:
MMINT= 0.03078
MMI001= 1.48534
MMI002= 0.28657
MMTOT= 1.80269
ENE= -3192.086480 Ry
MMI001= 1.48534
MMI002= 0.28657
MMTOT= 1.80269
ENE= -3192.086480 Ry
For the antiferromagnetic calculation, we need the magnetic structure. After making search, I have foud two structures: rhombohedral and orthorhombic
My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences. 
1 Comments
NiO has a simple NaCl structure with the space group Fm3m and a lattice parameter of a=4.168 A. Below the Néel temperature (Tn=523K), NiO orders antiferromagnetically with a [1/2 1/2 1/2 ] propagation vector producing a type 2 fcc structure in which the moments in {111} planes are coupled ferromagnitically , while in the adjacent planes they are aligned antiparellel. This results in a magnetic cell doubling and the emergence of purely magnetic peaks below the Néek temperature.
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