[Wien] paramagnetic or diamagnetic

Tue May 9 15:37:05 CEST 2017

Dear Peter,
thanks for the references, 
I was not aware that they contain calculations of the susceptibility, probably because it is not mentioned in title or abstract.

The JPCC contains metallic elements, do you (or anyone else) have also experience with the susceptibilities for metallic compounds ?
2 Million k-points seems to be very brute force. 

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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Dienstag, 9. Mai 2017 13:28
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] paramagnetic or diamagnetic

JPCC 119, 19390 (2015) for simple metals and
PRB 89, 014402 (2014) for insulators

On 05/09/2017 12:56 PM, pieper wrote:
>
> In general I am as afraid as Gerhard Fecher that this question is at
> least very difficult to answer. By definition one needs to calculate the
> low field response of the electrons, and there is a whole bunch of
> contributions, from the single electron orbital and spin-Pauli
> contributions Peter mentions to quasiparticle contributions that are in
> my understanding simply not present in the ground state calculated by
> DFT. And there are questions of ground states with spin corelations,
> temperature and field dependencies leading to changes from overall
> paramagnetic to diamagnetic response ...
>
> Reading Peters response I wonder about even a single electron
> contribution and the NMR package in the case of metals: Does this
> package calculate only the (paramagnetic) Pauli spin susceptibility? Or
> is their Landau diamagnetism also included? For free electrons it
> amounts to 1/3 of the Pauli spin susceptibility (see your favorite
> textbook on the theory magnetism), so it is by no means safe to simply
> assume its small.
>
> Greetings,
>
> Martin Pieper
>
>
> Am 08.05.2017 20:19, schrieb Peter Blaha:
>> In an insulator/semiconductor you have only the orbital part of the
>> susceptibility. This can be calculated using our NMR package and such
>> a material will be diamagnetic.
>>
>> In metals you have in addition a spin suszeptibility, which you can
>> trivially calculate using spin-polarized calc. and an external field.
>> Usually this part is paramagnetic. And then you have to see, which
>> part dominates ....
>>
>> See also our NMR package.
>>
>> Am 08.05.2017 um 16:28 schrieb Fecher, Gerhard:
>>> I am afraid that this question can not be answered
>>> and I doubt if any answer on this can be generalised to all kinds of
>>> materials.
>>>
>>> As an experimentalist my answer will be: measure the susceptibility
>>> and it will tell you what your material is.
>>>
>>> As you do not apply any magnetic field in your (non-spinpolarized)
>>> calculation, the induced magnetic moment will be zero
>>> and a) tells you that this is true for both, diamagnetic or paramagnetic
>>>
>>> What about b) ?
>>> I tried it for Pt and indeed I find that the application of a
>>> magnetic field induces a magnetic moment (spin polarized calculation !)
>>> that is parallel to the applied field, and linearly dependent on its
>>> size, as expected for a paramagnet.
>>> However, I did not check whether the electrons in the closed shells
>>> behave diamagnetic as they should.
>>> I doubt that this will work for all materials as in most cases the
>>> induced moment will be just to low to decide even if you use brute
>>> force (very high field, very much k-points etc.)
>>> If a ferro- or other "magnetic" solution is close, then the
>>> application of the field may break the symmetry in such a way that
>>> you run into this state instead of staying in the paramagnetic state.
>>> Diamagnetism will probably not bee seen in Semiconductors.
>>> You may try semimetallic graphite which is a "strong" diamagnet to
>>> see whether it is possible to see any antiparallel allignment of
>>> induced magnetic moments.
>>>
>>> I did not further check, maybe there are some codes available to
>>> calculate the suscebtibility of para- or diamagnetic materials.
>>>
>>>
>>> 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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
>>> karima Physique [physique.karima at gmail.com]
>>> Gesendet: Montag, 8. Mai 2017 14:48
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: [Wien] paramagnetic or diamagnetic
>>>
>>> Thank you very much for your answer
>>> I started a calculation in several magnetic phases (non-magnetic,
>>> ferromagnetic and antiferromagnetic) and I found that the
>>> non-magnetic phase is the most stable. so how can I know if the
>>> studied  material is a paramagnetic or diamagnetic material?
>>> Thank you in advance
>>>
>>> 2017-05-08 8:06 GMT+02:00 Fecher, Gerhard
>>> <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>>:
>>> What distinguishes a paramagnetic from a diamagnetic material ?
>>> a) at zero magnetic field the induced magnetic moment is zero for both
>>> b) at external magnetic field the induced magnetiuc moment is
>>> parallel / antiparallel to the applied field.
>>> c) both is true
>>> d) none is true
>>>
>>> There was already a discussion about paramagnetism, see
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15029.html
>>>
>>>
>>> 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-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>]
>>> im Auftrag von karima Physique
>>> [physique.karima at gmail.com<mailto:physique.karima at gmail.com>]
>>> Gesendet: Samstag, 6. Mai 2017 01:50
>>> An: A Mailing list for WIEN2k users
>>> Betreff: [Wien] paramagnetic or diamagnetic
>>>
>>> Dear Wien2k users:
>>>
>>> How I can know if the material is paramagnetic or diamagnetic with a
>>> calculation.?
>>> _______________________________________________
>>> Wien mailing list
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>>>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
>
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--

                                       P.Blaha
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