<div dir="ltr"><div>Thank you Prof. P. Blaha for your answers :<br><br>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.<br>- the susceptibility is in the form of a matrix then so how to calculate the total susceptibility for a compound of several atoms.<br><br></div>Thank you in advance<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-09 15:50 GMT+02:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">So far we just published NMR in metallic gallides, and papers on some AlSc-Heuslers and Y-intermetallics are on the way.<br>
<br>
But we did not specifically check the susceptibilities ....<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
<br>
On 05/09/2017 03:37 PM, Fecher, Gerhard wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Peter,<br>
thanks for the references,<br>
I was not aware that they contain calculations of the susceptibility, probably because it is not mentioned in title or abstract.<br>
<br>
The JPCC contains metallic elements, do you (or anyone else) have also experience with the susceptibilities for metallic compounds ?<br>
2 Million k-points seems to be very brute force.<br>
<br>
<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a>] im Auftrag von Peter Blaha [<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>]<br>
Gesendet: Dienstag, 9. Mai 2017 13:28<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] paramagnetic or diamagnetic<br>
<br>
JPCC 119, 19390 (2015) for simple metals and<br>
PRB 89, 014402 (2014) for insulators<br>
<br>
On 05/09/2017 12:56 PM, pieper wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
In general I am as afraid as Gerhard Fecher that this question is at<br>
least very difficult to answer. By definition one needs to calculate the<br>
low field response of the electrons, and there is a whole bunch of<br>
contributions, from the single electron orbital and spin-Pauli<br>
contributions Peter mentions to quasiparticle contributions that are in<br>
my understanding simply not present in the ground state calculated by<br>
DFT. And there are questions of ground states with spin corelations,<br>
temperature and field dependencies leading to changes from overall<br>
paramagnetic to diamagnetic response ...<br>
<br>
Reading Peters response I wonder about even a single electron<br>
contribution and the NMR package in the case of metals: Does this<br>
package calculate only the (paramagnetic) Pauli spin susceptibility? Or<br>
is their Landau diamagnetism also included? For free electrons it<br>
amounts to 1/3 of the Pauli spin susceptibility (see your favorite<br>
textbook on the theory magnetism), so it is by no means safe to simply<br>
assume its small.<br>
<br>
Greetings,<br>
<br>
Martin Pieper<br>
<br>
<br>
Am 08.05.2017 20:19, schrieb Peter Blaha:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
In an insulator/semiconductor you have only the orbital part of the<br>
susceptibility. This can be calculated using our NMR package and such<br>
a material will be diamagnetic.<br>
<br>
In metals you have in addition a spin suszeptibility, which you can<br>
trivially calculate using spin-polarized calc. and an external field.<br>
Usually this part is paramagnetic. And then you have to see, which<br>
part dominates ....<br>
<br>
See also our NMR package.<br>
<br>
Am 08.05.2017 um 16:28 schrieb Fecher, Gerhard:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I am afraid that this question can not be answered<br>
and I doubt if any answer on this can be generalised to all kinds of<br>
materials.<br>
<br>
As an experimentalist my answer will be: measure the susceptibility<br>
and it will tell you what your material is.<br>
<br>
As you do not apply any magnetic field in your (non-spinpolarized)<br>
calculation, the induced magnetic moment will be zero<br>
and a) tells you that this is true for both, diamagnetic or paramagnetic<br>
<br>
What about b) ?<br>
I tried it for Pt and indeed I find that the application of a<br>
magnetic field induces a magnetic moment (spin polarized calculation !)<br>
that is parallel to the applied field, and linearly dependent on its<br>
size, as expected for a paramagnet.<br>
However, I did not check whether the electrons in the closed shells<br>
behave diamagnetic as they should.<br>
I doubt that this will work for all materials as in most cases the<br>
induced moment will be just to low to decide even if you use brute<br>
force (very high field, very much k-points etc.)<br>
If a ferro- or other "magnetic" solution is close, then the<br>
application of the field may break the symmetry in such a way that<br>
you run into this state instead of staying in the paramagnetic state.<br>
Diamagnetism will probably not bee seen in Semiconductors.<br>
You may try semimetallic graphite which is a "strong" diamagnet to<br>
see whether it is possible to see any antiparallel allignment of<br>
induced magnetic moments.<br>
<br>
I did not further check, maybe there are some codes available to<br>
calculate the suscebtibility of para- or diamagnetic materials.<br>
<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a>] im Auftrag von<br>
karima Physique [<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.com</a>]<br>
Gesendet: Montag, 8. Mai 2017 14:48<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] paramagnetic or diamagnetic<br>
<br>
Thank you very much for your answer<br>
I started a calculation in several magnetic phases (non-magnetic,<br>
ferromagnetic and antiferromagnetic) and I found that the<br>
non-magnetic phase is the most stable. so how can I know if the<br>
studied material is a paramagnetic or diamagnetic material?<br>
Thank you in advance<br>
<br>
2017-05-08 8:06 GMT+02:00 Fecher, Gerhard<br>
<<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de" target="_blank">fe<wbr>cher@uni-mainz.de</a>>>:<br>
What distinguishes a paramagnetic from a diamagnetic material ?<br>
a) at zero magnetic field the induced magnetic moment is zero for both<br>
b) at external magnetic field the induced magnetiuc moment is<br>
parallel / antiparallel to the applied field.<br>
c) both is true<br>
d) none is true<br>
<br>
There was already a discussion about paramagnetism, see<br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15029.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg15029.html</a><br>
<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien<br>
[<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces<wbr>@zeus.theochem.tuwien.ac.at</a>>]<br>
im Auftrag von karima Physique<br>
[<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.com</a><mai<wbr>lto:<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.com</a>><wbr>]<br>
Gesendet: Samstag, 6. Mai 2017 01:50<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] paramagnetic or diamagnetic<br>
<br>
Dear Wien2k users:<br>
<br>
How I can know if the material is paramagnetic or diamagnetic with a<br>
calculation.?<br>
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------------------------------<wbr>------------------------------<wbr>--------------<br>
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