[Wien] paramagnetic or diamagnetic
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue May 9 15:50:22 CEST 2017
So far we just published NMR in metallic gallides, and papers on some
AlSc-Heuslers and Y-intermetallics are on the way.
But we did not specifically check the susceptibilities ....
On 05/09/2017 03:37 PM, Fecher, Gerhard wrote:
> 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.?
>>>> _______________________________________________
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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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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--
P.Blaha
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