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).


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
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