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

[delamora]

You are confused, the Cr structure is B, and you can easily separate the up and dn, while the NiO is F and there you have a clear "frustration".

In what I have just sent the problem is not as simple.

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Abed Reg <jazairdz at gmail.com>
Enviado: domingo, 30 de noviembre de 2014 05:53 p.m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation


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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