Your calculations are probably fine.
Apologies for my previous posting but my point was partly that I think you said
the experimentalists claimed it was Pauli paramagnetic.
Pauli paramagnetism is not the type of paramagnetism that arises from unpaired
electrons on metal ions in, for example, transition metal complexes. It is a
property of metals. It arises if there is an unfilled conduction band. In an
external magnetic field, one type of spin (up or down) acquires a different
energy to the other type resulting in an excess of one type over the other and
Both your result and the nonmagnetic finding are consistent with the existence
of Pauli paramagnetism.
You results suggest that the 3 unpaired electrons on V are not localised on V
but are in a delocalised band. Do you predict VS has a partially full
Elaine A. Moore
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of
Sent: 07 September 2017 16:11
Subject: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
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
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 magnetic
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 zero.
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