Of course inclusion of SO interactions may lead to another magnetic
ground state. For example, at least in principle it certainely will do
so if the symmetry of your Hamiltonian including SO breaks some symmetry
of the ground state you found without SO. So you might want to look
wether or not initso induces changes of your symmetry. However, the
effect in whatever you are interested in might be too small to make a
real difference.
Therefore, you also might compare typical SO interaction energies for
elements in your structure with the energy differences between the
ground states you worked out without SO. If you have light elements
(small SO) and large Heisenberg exchange, then probably nothing will
happen.
In addition you should be aware of the fact that Wien2k (or any other
DFT program) will find (if you are lucky and everything works out) the
ground state within the symmetry you set up during initialization. If
you set up a hexagonal structure with some AF magnetic structure on top
of it (maybe in a larger unit cell) your result from the scf cycle will
have that symmetry. The actual ground state of the material you are
interested in might be completely different. A drastic example: SO
interaction may lead to non-collinear helical spin structures - which
are outside the scope of standard Wien2k.
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 30.10.2016 14:55, schrieb Abderrahmane Reggad:
Thanks Dr pieper for the rich information within your answer.
Perhaps I didn't formulated my question well . I am not interesting
exactly to the ground state energy , but to the magnetic ground state.
As I mentionned before , I want to determine the magnetic ground state
from 5 configurations: nm,fm, afm1,afm2 and afm3 for hexagonal crystal
structure (NiAs structure exatly); and I want to know if the inclusion
or not of the SO coupling affect this magnetic ground state.i.e.
without SO , I got a magnetic ground state , and if I include the SO,
may be this leads to another magnetic ground state.
Best regards
--
Mr:
A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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