[Wien] Questions about imposing external magnetic field on no-magnetic system

[Karel Vyborny]

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 <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of pieper
> <pieper at ifp.tuwien.ac.at>
> 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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