I hope you agree that Pt is paramagnetic
I did two calculations for Pt, one was spin polarized the other not.
The results are identical, no resulting magnetic moment (indeed, I
started with one in the spin polarized case), did I play a trick or
did Wien2k play a trick ?
but may be Wien2k can not be used to calculate the electronic
structure of Pt, because it is paramagnetic (Pt, not Wien2k !).
I hope you agree that Pt is paramagnetic even at Zero temperature.
why do I need to include temperature effects to calculate the ground
state of Pt (at 0 K, where else) ?
... and what should MtC calculations tell me about it ?
Remark 1:
Calculations may be "spin polarized" (LSDA) or not (LDA) or they may
be even more sophisticated "non-colinear spin polarized" or they may
be for "disordred local moments"
or for "spin spirals", or ???, just to name some.
Remark 2:
Materials may be diamagnetic, paramagnetic (Langevin, Pauli, van
Vleck), ferromagnetic (localised moments, itinerant), ferrimagnetic
(collinear, non-collinear), etc..
Therefore, I repeat my question: How do you distinguish diamagnetic,
paramagnetic, ferromagnetic, and ... states ?
The answer is for you, not for me.
I tried to calculate for Pt using Hohenberg Kohn DFT, but I could not
find the functional, all I found was some approximation using wave
functions.
Don't worry I will not ask a question about it ;-)
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
Xavier Rocquefelte [xavier.rocquefe...@univ-rennes1.fr]
Gesendet: Sonntag, 27. November 2016 12:46
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Discrepancy in the simulation of the paramagnetic
state
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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