[Wien] About the magnetic moment of vanadium in vanadium sulphide

[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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [jazairdz at gmail.com]
Gesendet: Dienstag, 5. September 2017 00:29
An: wien at 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