[Wien] AFM in FCC compounds

[Peter Blaha]

In the directory    example_struct_files there is a file for
afm - CoO  (coo.struct), which you can use for your purpose.
 
> I've got the question about modeling of AFM in NiO. Actually NiO exhibits
> antiferromagnetic ordering of type-II fcc, with planes of opposite spins being
> repeated in alternating order along [111]. The natural choice of unit scell
> for the calculation of this magnetic ordering is
> 1 0.5 0.5
> 0.5 1 0.5
> 0.5 0.5 1
> 
> In this case we've got two inequivalent types of Nickels placed in
> Ni1 0 0 0
> Ni2 1 1 1
> 
> However, I did not find any tools in Wien2k package to create such cell.
> Standart supercell program does not allow to come to such compact supercell.
> One is just able to increase cell in x,y and z directions to have much more
> atoms. The use of P or B types of cell (in flow of supercell program) does not
> help as well. How usually people work with such kind of magnetism ? In
> principle it should be quite common problem because there are many
> antiferomagnetics of type-II fcc. Any suggestions are desirable. Thank you in
> advance.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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