High A. Reggad,

substitute V for Cr in Prof. Fecher's questions, otherwise I am with him.


In case you refer by 'almost zero' to the 0.05 mu_B I seem to recall from your original question, and now wonder about some fundamental discrepancy between the supposed experimental Pauli paramagnetism and your supposed antiferromagnetism: Take a VERY close look at both, experiment AND calculations.

It is not trivial to experimentally distinguish a PM from an AF with such a small moment, especially if you have no idea that there is a Tc, let alone where it is. The, say T-dependant SQUID, measurement could start already in the AF state if Tc is above RT and never realize the state is already AF. Or maybe Tc is below the lowest T the experimental set-up could reach?

It is equally not trivial to establish an AF ground state with that precision from DFT. Did you consider MMI of V as convergence criterium? Did you check convergence to that precision with respect to RKMAX, k-mesh, ... ? Did you keep the k-mesh (symmetries) between your calculations of the PM and the AF? Did you force the AF structure in your calculation? Did you try what happens if you don't impose it? Are you shure about your structural data? Did you do structural relaxation? Does structural relaxation influence your result of a magnetic ground state? What about the influence of the xc-potential? Did you do eece with LSDA or with PBE-GGA or with ...?

And what about other physical properties? Maybe most important, is the stuff metallic/insulating in experiment/calculations?

In case your question is about this horrible violation of Hund's rules, I repeat my former suggestion: Take a close look at the assumptions these rules rely on. And never forget that any law and rule of physics is valid only within some domain more or less clearly defined by such assumptions.



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 05.09.2017 07:45, schrieb Fecher, Gerhard:
About what moment are you talking,
the total magnetic moment or the magnetic moment of the Cr atoms ?

Did you start your EECE calculation from a regular GGA calculation
that had no magnetic moments at the Cr ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
Abderrahmane Reggad [jazai...@gmail.com]
Gesendet: Dienstag, 5. September 2017 00:29
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Thanks martin

Experimentally they found that the vanadium sulphide is a pauli
paramagnetic but I have found it to be antiferromagnetic like other
transition metal sulphides but the magnetic moment value equals almost
zero despite the fact that vanadium has 3 inpaired electrons.

Best regards
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