Just to add one more point to this funny discussion, the term
"paramagnetic" is sometimes used in the DFT litterature in an improper way.
It could clearly lead to misunderstanding for researchers who do not
know so much on how magnetic properties could evolve with temperature
and applied magnetic field. When you see in a paper "paramagnetic state"
simulated using DFT ... it is NOT paramagnetic at all, it is simply a
trick which must be considered with care as previously mentionned by
Peter, Eliane and Martin.
If you want to simulate a paramagnetic state you need to include the
temperature effects, i.e. you should consider the spin dynamics and the
competition between magnetic exchange interactions and thermal
fluctuations. This could be done, at least, using Monte-Carlo
calculations based on an effective hamiltonian constructed on top of DFT
parameters (including magnetic exchange and anisotropy at least).
Best Regards
Xavier
Le 27/11/2016 à 10:01, Fecher, Gerhard a écrit :
How do you distinguish a diamagnetic, a paramagnetic, a ferromagnetic, and an
antiferromagnetic state.
Think !
This will answer your question, hopefully.
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: Samstag, 26. November 2016 22:30
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Discrepancy in the simulation of the paramagnetic state
Thank you Prof Blaha for your quick answer.
The Ni atom is 3d transition metal . But my question is about the simulation of
the paramagnetic state. There are many people that considere that the
paramagnetic state is the non-spin polarierd one and the magnetic moment is
zero, but you say no and the magnetic moments exist in arbitrary directions and
my quoting is about that.
I have given 2 examples for that discrepancy with your statement.
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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