[Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

[Abed Reg]

Thank you Mr Delamora for your reply

First, we can create the structure of Cr with 2 ways:

1- with one atom and bcc lattice (0,0,0) or
2- with two atoms and P lattice (0,0,0) and (.5,.5,.5)

But the second way allows us to do the antiferromagnetic calculation by
flipping the spins of one atom.

Sceond, the same thing, normally, for the Ni element.

We can prodce the structure with 2 ways:

1- with one atom and fcc lattice (0,0,0) or

2- with four atoms and P lattice (0,0,0) (1/2,1/2,0) (0,1/2,1/2) (1/2,0,1/2)
Here we can flip the spins of the two atoms of Ni to do the
antiferromagnetic calculation.
Third, i want to do the same thing with the NaCl structure (NiO) . I have
to get two atoms of Ni at least to reproduce te same crystal structure. And
starting with this structure i will determine the equilibrium parameters.
the question still how to reproduce the NaCl structure with two or four
atoms of Ni so we can do antiferromagnetic calculation with this structure.



-- 
Mr: A.Reggad

Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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