[Wien] Position of Atoms in AFM calculation.

[delamora]

Gerhard,
No, Murugan is right, it is DyPdBi
Although I found in the structure base "find it"
a=b=c=6.643
Dy: 0,0,0
Pd: 3/4,3/4,3/4
Bi: 1/2,1/2,1/2 and Murugan has 1/4,1/4,1/4
In terms of frustration this difference does not make a difference, since Bi is magnetically "neutral".
        Saludos

                    Pablo
________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fecher at uni-mainz.de>
Enviado: jueves, 30 de abril de 2015 10:05 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Position of Atoms in AFM calculation.

No. its wrong
now you have Dy2PdBi instead of DyPdBi

you need to make a suitable supercell, or use a P instead of a F cell and distinguish the Dy atoms in a suitable way such that you can set spins of opposite direction
you also will need LDA+U, otherwise the Nd 4f states will appear at the Fermi energy

A description of different types of AFM order in Heusler compounds are given in the Landolt Börnstein (I don't remember the issue)

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 Murugan Sundareswari [sundare65wien at gmail.com]
Gesendet: Donnerstag, 30. April 2015 15:42
An: A Mailing list for WIEN2k users
Betreff: [Wien] Position of Atoms in AFM calculation.

Dear wien 2k users
 I am working on the compound DyPdBi. this compound is anti ferromagnetic upto 3.5K(experimental report). crystal structure is MgAgAs  (216) .Dy (0,0,0),
Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25)
I performed PBEsol calculation  for above mentioned positions without considering AFM.  I plotted band and DOS.
 Now i want to do AFM calculation again. I followed the steps given ,before trying with new compound i did for Cr, NiO.
 In my structure file   for AFM calculation the position of each compound is as follows
Dy 1 (000) and Dy2 (0.5,0.5,0.5 )
Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . Am i correct . i am not sure of the positions.
some one please confirm or correct me.
Thanks in advance.












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