I took an admittedly brief look at your link, and I still don't understand where your problem really is.

I have made calculations for 5 3d transition metal sulphides with the method PBE+EECE and I have found that all the results are ok with the exception of the vanadium sulphide.


I have made 3 calculations (nm, fm and afmI ) to determine the magnetic state for all the compounds and I found them to have afm state.

What exactly is the discrepancy between your results and the state Hobbs and Hafner found? You did not answer Prof. Fechers and my question about the size of the moment you calculated. Nor my question of wether you find an insulator or a metal. Especially in case of the latter I might ask about your insistance on Hund's rule ...

The problem is about the atomic magnetic moment of vanadium and for the other results which are not reliable because there is one study where they used the non magnetic and paramagnetic states with the same meaning which is contrary to what said Pr Blaha and they mentionned that they have found to be non magnetic without details.

At a glance, those authors seem, in fact, to distinguish between 'non magnetic' and 'paramgentic': NM is used with respect to results of their calculations for cases where in the ground state all moments are zero (or below some numerical threshold). PM is used for states observed in experiments where it is defined by the response of the sample to a magnetic field (which they - and you - don't calculate). Not a bad idea, as far as I am concerned.

And they do give details on VS in section 3.1 - in fact, a lot more details than you give us here about your calculations.

Best regards

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


Am 06.09.2017 03:59, schrieb Abderrahmane Reggad:
I have made calculations for 5 3d transition metal sulphides with the
method PBE+EECE and I have found that all the results are ok with the
exception of the vanadium sulphide.

I have made 3 calculations (nm, fm and afmI ) to determine the
magnetic state for all the compounds and I found them to have afm
state.

The problem is about the atomic magnetic moment of vanadium and for
the other results which are not reliable because there is one study
where they used the non magnetic and paramagnetic states with the same
meaning which is contrary to what said Pr Blaha and they mentionned
that they have found to be non magnetic without details.

You will find the study in the following link

https://www.researchgate.net/profile/J_Hafner/publication/216328826_Magnetism_and_magneto-structural_effects_in_transition-metal_sulfides/links/00463525eaa9e1230f000000.pdf

Best regards
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to