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

[pieper]

Hi, A. Reggad

There are no questions in your last posts so the case seems to be 
closed.

However, I am curious, and there seems to be something to learn in 
addition to the nice comments made by G. Fecher:

First, is the band gap (of NiS) really a good observable to fix the HF 
mixing (for VS)? The user guide (ch. 4.5.7, first par.) says:

The onsite-exact- exchange/hybrid methods apply HF only
inside the atomic spheres and only to one particular
orbital. Thus you can use it only for localized electrons
(see [Tran et al., 2006] for details). Onsite- exact-exchange
will NOT improve gaps in sp-semiconductors.

These sulfides are not sp-semiconductors, but how reliable will this be 
here? Are those d-electrons localized?

Second, do you, A. Reggad, consider your 0.0002 mu_B to be zero? What 
about the AF order the Japanese experimentalists reported in the 
publication you yourself forwarded us? Any comments on the magnetic 
moment Prof. Fecher told us about?

Did you follow his advice?

Did you even read it?


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


Am 11.09.2017 15:55, schrieb Abderrahmane Reggad:
> Hi Laurence
> 
> The amount of 0.05 of exact exchange is the value that gives a gap
> value equal to the experimental one for nickel sulphide and close
> values for magnetic moments for some 3d transition metal sulphides
> like CrS, FeS, CoS and NiS.
> 
> You can check my article about the nickel sulphide
> 
> http://www.sciencedirect.com/science/article/pii/S0921452617303915
> 
> Best regards
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