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 <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von
Peter Blaha [pbl...@theochem.tuwien.ac.at
<mailto:pbl...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im
Auftrag von
karima Physique [physique.kar...@gmail.com
<mailto:physique.kar...@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
<fec...@uni-mainz.de
<mailto:fec...@uni-mainz.de><mailto:fec...@uni-mainz.de
<mailto:fec...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>]
im Auftrag von karima Physique
[physique.kar...@gmail.com
<mailto:physique.kar...@gmail.com><mailto:physique.kar...@gmail.com
<mailto:physique.kar...@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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