Re: [Wien] Discrepancy in the simulation of the paramagnetic state

[pieper]

My (and probably Xavier's) concern with Regaard's question was something 
else.


I have no problem whatsoever with you finding an approximation for Pt 
using wave functions. After all, your ground state model has zero static 
local moments, as has the Pt you want to model. ;-)


However, the approximation seems at least dubious if the ground state 
model and the low temperature state of the material differ. If the 
material enters some magnetic state and the spin-polarized(!) DFT model 
does not one might look for a problem with the structure data, some 
structural phase transition, ...


So I am with Xavier, and I would at least advise to be careful with the 
idea I understood Regaad did somehow get: Artificially compensate spins 
(e.g. via LDA instead of LSDA) to find an approximation for the 
paramagnetic phase at elevated temperature of a low temperature magnet.


There is at least one difference between the material and the model: the 
model will NOT be paramagnetic (obtain a positive magnetization in an 
applied magnetic field). Wether or not this (or any other differences 
induced by the forced spin compensation) poses a problem will depend on 
what situation one wants to model.



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


Am 28.11.2016 08:33, schrieb Fecher, Gerhard:

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

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

[E.A.Moore]

There is some confusion here about types of paramagnetism.


If the spin-polarised and non-spin polarised results are the same, it merely 
means that the spin up and spin down bands are at equal energies.  Pt has no 
unpaired spins so no magnetic moment. It could from the calculation be 
diamagnetic or Pauli paramagnetic. As it is a metallic conductor, the latter is 
likely, so the non-magnetic form is the Pauli paramagnetic ground state. The 
spin up and spin down bands will acquire different energies if you apply a 
magnetic field.


The original query was concerned with Gd which has unpaired f electron spins 
and it is this type of system that becomes paramagnetic as you raise the 
temperature.


NiS which was also mentioned I assume contains Ni 2+ ions. In square planar 
environments these have no unpaired spins and so no magnetic moment and the 
compounds will be diamagnetic. In tetrahedral environments the ion has unpaired 
spins and so a magnetic moment. The change to no magnetic moment coincided with 
a first iorder phase transition so it is most likely linked to a change in  
structure and hence the local environment of Ni.


Elaine A. Moore


The Open University, UK




From: Wien  on behalf of Fecher, 
Gerhard 
Sent: 28 November 2016 07:33
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Discrepancy in the simulation of the paramagnetic state

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."
>
> 

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

[Fecher, Gerhard]

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
>
>
> ___
> 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

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Re: [Wien] Discrepancy in the simulation of the paramagnetic state

[Fecher, Gerhard]

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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Re: [Wien] Discrepancy in the simulation of the paramagnetic state

[E.A.Moore]

In the paramagnetic state, as Prof. Blaha says, the atoms still have magnetic 
moments but they are randomly oriented. This arises when the thermal energy is 
sufficient to overcome the spin-spin coupling. I would expect a calculation on 
Gd at 0K to give you a ferromagnetic state with very small spin-spin coupling. 
You can check the coupling by a run with one spin reversed.


I am not convinced you can model a paramagnetic state with a DFT calculation 
and zero moments is not a good model. Your second example reads as though it is 
reporting experimental results on the magnetisation and does not seem to 
provide a model for calculations.


I would also agree with Prof. Blaha about the factors influencing efg. 
Interatomic distance is very important in calculating this.

Elaine A. Moore
The Open University
UK


From: Wien  on behalf of Abderrahmane 
Reggad 
Sent: 26 November 2016 21:30
To: wien@zeus.theochem.tuwien.ac.at
Subject: 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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Re: [Wien] Discrepancy in the simulation of the paramagnetic state

[pieper]

My two cents concerning this problem:

What moments do you consider to be zero, Reggad? With Ni being a METAL I 
would claim that the electron spin moment is the one to inspect. 
Certainely you (or the authors you read) do not propose to set the 
electron spin to zero?


Remember that DFT calculates the situation at T=0. Simulating 
paramagnetism at high temperature by forcing the spin-polarization to 
zero may work for some purposes, but will be bad if you are interested 
in magnetic properties: With zero moments nothing will happen if you 
switch on a magnetic field!


With 4f-electrons there is a good chance that one can consider the whole 
4f-shell as a quantum system of its own, instead of the single 
electrons. Then each lattice site carrys some moment. The paramgnetic 
phase of such an ensemble is by definition the one where the expectation 
value of the total magnetization vanishes due to incoherent random 
fluctuations of the 4f-moments. imho, the view of this phase as all the 
moments pointing in random directions has its merits, but one should not 
over-interprete the picture. Such a state is most probably not even an 
eigenstate of the Hamiltonian, let alone the ground state that DFT is 
concerned with.




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


Am 26.11.2016 22:30, schrieb Abderrahmane Reggad:

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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Re: [Wien] Discrepancy in the simulation of the paramagnetic state

[Abderrahmane Reggad]

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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Re: [Wien] Discrepancy in the simulation of the paramagnetic state

[Peter Blaha]

You quote mo WRONGLY and INCOMPLETE.

I made this statement in connection with 4f systems and I don't think Ni 
has 4f electrons.


Am 26.11.2016 um 18:51 schrieb Abderrahmane Reggad:

Dear Wien2k and Prof Blaha

According to Prof Blaha
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01133.html )
, in the paramagnetic state, the local magnetic moments still exists bur
oriented in arbitrary directions. And according to this approach , there
are infinite configurations for the paramagnetic state.

On the hand, there are many articles where their authors simulate the
paramagnetic state differently.

Example 01:

... The paramagnetic states are also treated using spin-polarized
calculation with *the magnetic moments of all Ni atoms equal to zero*.

Example 02:

Hexagonal NiS is a pamagnetic metal with high conductivity above the
temperature Tt. At Tt, the system undergoes a first-order phase
transition, where the resistivity abruptly increases and*magnetic
moments appear at the Ni sites.*

I need comments for this discrepancy from wien2k users and especially
from Prof Blaha.

Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie




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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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[Wien] Discrepancy in the simulation of the paramagnetic state

[Abderrahmane Reggad]

Dear Wien2k and Prof Blaha

According to Prof Blaha (
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01133.html )
, in the paramagnetic state, the local magnetic moments still exists bur
oriented in arbitrary directions. And according to this approach , there
are infinite configurations for the paramagnetic state.

On the hand, there are many articles where their authors simulate the
paramagnetic state differently.

Example 01:

... The paramagnetic states are also treated using spin-polarized
calculation with *the magnetic moments of all Ni atoms equal to zero*.

Example 02:

Hexagonal NiS is a pamagnetic metal with high conductivity above the
temperature Tt. At Tt, the system undergoes a first-order phase transition,
where the resistivity abruptly increases and* magnetic moments appear at
the Ni sites.*

I need comments for this discrepancy from wien2k users and especially from
Prof Blaha.

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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