[Wien] Position of Atoms in AFM calculation.

[Murugan Sundareswari]

Thanks a lot.its is not frustating, but it is confusing, each one of you
have given different answer.it will take time for me to do calculation.i
will definetly come back with some more doubts please help me like this
thanks all
On Apr 30, 2015 9:01 PM, "delamora" <delamora at unam.mx> wrote:

> 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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>
> 9
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