I looked at the Landau quantization Wikipedia entry [1]. However, it was
not clear to me whether this was needed to describe a system with moving
spin (e.g., oscillating spins).
If so, I think the answer to your question it that your not missing
anything and WIEN2k does not have an external magnetic field
implementation for Landau quantization.
In Chapter 10 Landau Quantization on page 182 of the book titled
"Quantum Hall Effects: Recent Theoretical and Experimental Developments"
by Zyun F. Ezawa, it mentions that spinless theory is frequently
considered when the spin degree of freedom can be ignored, such that a
spin frozen system becomes a good approximation under the condition that
the Zeeman energy is large.
Previously, I didn't understand Dr. Novak's reference to the frozen spin
method [2], but it seems now that might be why he mentioned it.
The NMR slides [3,4] do show B_ext in the H_NMR equation, but I don't
see it described in which input file it is to be included (or if just
part of a result in an output file). There is the external magnetic
field value that can be entered in case.inorb [5]. Perhaps, the NMR
program also uses that too.
Of note, it was estimated before that a Bext value of a least 1728 T may
be needed to see any noticeable effect in the plots (if the default
autoscale-like settings are used) [6].
[1] https://en.wikipedia.org/wiki/Landau_quantization
[2]
http://www.mail-archive.com/[email protected]/msg01508.html
[3] http://susi.theochem.tuwien.ac.at/events/ws2015/rolask_nmr.pdf
[4]
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/nmr-chemical-shift.pdf
[5]
http://www.mail-archive.com/[email protected]/msg12904.html
[6]
https://www.mail-archive.com/[email protected]/msg11093.html
On 7/15/2017 4:56 AM, Karel Vyborny wrote:
Interesting, I didn't know that WIEN2k can figure out what "band
structure with B>0" is... I thought there ought to be some Landau
quantisation which is hard to do except for idealised systems. Am I
missing something here?
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Sat, 15 Jul 2017, Peng Bingrui wrote:
Dear professor Blaha
Thank you very much for your suggestions. However, I'm still kind of
confused, because my purpose is to see the change of band structure
under
external magnetic field, and l'm wondering whether NMR calculation
can do
this ? I'm sorry for my limited knowledge as an undergraduate student.
Sincerely yours,
Bingrui Peng
from the Department of Physics, Nanjing University, China
____________________________________________________________________________
From: Wien <[email protected]> on behalf of pieper
<[email protected]>
Sent: Wednesday, July 12, 2017 1:15:41 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Questions about imposing external magnetic field on
no-magnetic system
In case no one has answered this up to now:
ad 1) The procedure itself is ok. You might want switch on SO first and
converge that without the orbital potential to establish a zero-field
base line. Remember to put in LARGE fields - your off-the-shelf lab
field of 10 T will not show up at any energy precision you can achieve.
Estimate the energy of 1 mu_B in 10 T field in Ry units to see that.
Note that your not-so-recent version of Wien2k is not the best for the
task. The latest version is 17.1. With 16.1 came the NMR package which
should be much better suited to calculate the effects of a magnetic
field.
ad 2) If you apply a magnetic field experimentally in the lab you do it
at all atoms. I suppose you want to model that situation. imho it makes
little sense to exempt one or two of your atoms from the field.
Good luck
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 10.07.2017 12:20, schrieb Peng Bingrui:
> Dear professor Blaha and WIEN2K users
>
> I'm running WIEN2K of 14 version on Linux system. I'm going to impose
> external magnetic field on LaPtBi, a no-magnetic material. The
> procedure that I'm going to use is :
>
> 1、Do a no-SO calculation : runsp_c_lapw.
>
> 2、Do a SO calculation : runsp_c_lapw -so -orb, while including
> external magnetic field as orbital potential in the same time.
>
> My questions are:
>
> 1、Whether this procedure is OK ? If it is not OK, what is the right
> one ?
>
> 2、Which atoms and which orbitals should I treat with orbital
> potential ? The electron configurations of these 3 atoms are: La (5d1
> 6s2) ; Pt (4f14 5d9 6s1); Bi (4f14 5d10 6s2 6p3).
>
> Thanks very much for your attention.
>
> Sincerely yours,
>
> Bingrui Peng
>
> from the Department of Physics, Nanjing University, China
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