[Wien] Position of Atoms in AFM calculation.

[delamora]

Dear Murugan,

        The Cr example has BCC symmetry, your compound is FCC.

        You have to be more explicit in your letter.


        I looked at the structure;

                DyPd make a ZnS structure, that is, it is diamond-like. Bi is non-magnetic.

        Dy will certainly have a magnetic moment, but Pd?

        Dy makes a FCC structure with interconnected tetrahedra, the 111 planes are triangular, this makes the antiferromagnetic order what is called "geometical frustration"

    en.wikipedia.org/wiki/Geometrical_frustration

so you have a difficult but interesting problem that cannot be treated easily with the WIEN2k code because it is a non-collinear magnetic system.

On the other hand you make some assumptions;

You choose a direction and put the alternative planes in alternating spin directions.

You can choose 100 or 111. 100 is simpler to handle;

With the "supercell" program you take the unit cell and just save as P. After, the Dy at 0yz you set it as up, and the one at 0.5yz as dn.

I hope that this does not create a frustration to you...


                Pablo

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Murugan Sundareswari <sundare65wien at gmail.com>
Enviado: jueves, 30 de abril de 2015 08:42 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [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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