[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
>         --------------------------------------------------------------------------
>         Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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>     --
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>                                           P.Blaha
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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