[Wien] paramagnetic or diamagnetic
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed May 10 07:35:40 CEST 2017
Don't mix up the NMR chemical shifts with the macroscopic magnetic
susceptibility.
The orbital part of the latter (the only contribution for insulators) is
printed as :XIM (xi_m) in case.outputnmr_integ.
Please note, that the calculation of :XIM, in particular for metals, is
numerically very delicate (one can also say "unstable").
Am 10.05.2017 um 01:21 schrieb karima Physique:
> 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
> <mailto: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
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von
> Peter Blaha [pblaha at theochem.tuwien.ac.at
> <mailto: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
> <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: 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><mailto: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
> <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><mailto: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><mailto: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 <tel:%2B43-%280%29316-380-8564>
>
>
>
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> --
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> P.Blaha
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> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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