I have used the PBE+EECC calculation for 3 configurations: nm, fm and afm I
and I found that the afm I is the most stable.
The energy criterion and charge are 0.001 Ry and 0.001 e respectively.
I don't worry about if the material is really antiferromagnetic or
paramagnetic because of:
1- I found only one experimental study that they found the compound to be
pauli magnetic and one theoritical study which they found the compound to
be non magnetic and these two studies are not sufficient to judge the
compound to be in a such state. The theoritical study used the GGA method
which is not good for correlated systems.
2- In the anfiferromagnetic state afm I in the NiAs structure for vanadium
sulphide I found the following results:
MMI for V1: 0.05 MB
MMI for V2 :- 0.05 MB
MMI for S: 0 MB
My questions are now:
what's the definition of non magnetic compound ?
I think we can talk about non magnetic calculation and not about non
As Blaha said we can't silulate the paramagnetic state or at at least it's
difficult to do it because we can't orientate the spins randomly ang
maintain the total magnetic moment equals to zero.
Because of the Hind's prediction and because the impaired number of the V2+
ion to equal 3 I believe the atomic magnetic moment to be different from
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