[Wien] paramagnetic or diamagnetic
karima Physique
physique.karima at gmail.com
Wed May 10 01:21:08 CEST 2017
Thank you Prof. P. Blaha for your answers :
After an NMR calculation I got the NMR chemical shifts for each atom so how
to calculate NMR chemical shifts for a compound of several atoms.
- the susceptibility is in the form of a matrix then so how to calculate
the total susceptibility for a compound of several atoms.
Thank you in advance
2017-05-09 15:50 GMT+02:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> 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
>>>>> @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
>>>>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at
>>>>> >
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>>>>> SEARCH the MAILING-LIST at:
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>>>>>
>>>>> _______________________________________________
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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
>> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
>> ------------------------------------------------------------
>> --------------
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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
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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