[Wien] Can we perform layered AFM calculations with Wien2k?

[Fecher, Gerhard]

Please check
P.J. Webster and K.R.A. Ziebeck in Landolt-Börnstein  III/19C; Springer Verlag, (1988)
1.5.5.1.2 Heusler alloys: Magnetic order 
page 86 chapter 1.5.5.1.2.2 Antiferromagnetic order
it describes the different possibilities of antiferromagnetic order in Heusler compounds
(I guess this is what you mean with " layered AFM calculation")

If you like to have the magnetic moments alligned along a certain crystallographic direction  (say 111) you may want to do a calculation including spin-orbit interaction
otherwise spin up / down does not have a meaning with respect to the lattice

Principally you can do all that calculations also with Wien2k beside the COOHPS that are not directly implemented in Wien2k, as far as I see.
Just to mention, the way TC is calculated in the Kurtulus paper is not the very best, see e.g.: Kübler, Fecher, Felser, Phys Rev B 76 (2007) 024414
or Thoene et al. J. Phys. D: Appl. Phys. 42 (2009) 084013 )

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-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Krishnaveni. S [sarathyveni at gmail.com]
Gesendet: Montag, 28. September 2015 18:43
An: wien-request at zeus.theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Can we perform layered AFM calculations with Wien2k?

Ref: Electronic Structure, Chemical Bonding, and Finite-Temperature Magnetic Properties of Full Heusler Alloys

Authors: YASEMIN KURTULUS, MICHAEL GILLEßEN, RICHARD DRONSKOWSKI*

DOI 10.1002/jcc.20308

online in Wiley InterScience (www.interscience.wiley.com<http://www.interscience.wiley.com>).


Ref to the article (Page 93) mentioned above, I understand that one can perform layered calculation in AFM calculations.

In page 93, the authors have mentioned as below: “Here, the symmetry has been slightly reduced to obtain a model in which the Mn planes can be treated separately. This particular alignment is characterized by alternating planes along (001) of spin-up and spin-down manganese moments, and the identically oriented manganese moments within each plane are coupled by the p orbitals of the Z elements. An alternative anti ferromagnetic model with alternating magnetic planes along (111) is also thinkable, but earlier total-energycalculations11 have already clarified that the (001) model is characterized by lower energies in almost all cases.”

The author has specified that these calculations have been done in VASP. Can some one help me understand if it is possible to perform similar type of calculations in Wien2k?

--
Thanks and regards

Krishnaveni Parthasarathy
8939675012