[FPLO] how to set antiferromagnetic

sufyan sufeer03 at gmail.com
Tue Mar 30 11:25:09 CEST 2010


Dear users,
my problem is this matrial after the experements showed in the space group
62  an anti-ferro (A-type),and i want study it plus  the two differents
anti-ferro(C-type) and (G-type) and also the ferro between the Mn atomsat
same  Wyckoff position. Mn(4b)(0,0,0.5) with atoimc Coordinates
  (0,0,1/2) (1/2,0,0) (0,1/2,1/2) (1/2,1/2,0)
  and calcuate the energy for each phase and .... can i put for each atome a
spin different for each atoimc Coordinates ?
if i change the space group ,i think  the resultat of calculation will
become far or no?
there is any possibity to make it ?
thank you

2010/3/30 Manuel Richter <M.Richter at ifw-dresden.de>

> Dear Sufyan Naji,
>
> obviously, the space group 62 or your current choice of the
> unit cell (or, both) is/are not suitable for the problem at hand.
>
> You have to find the appropriate unit cell and/or space
> group that describes the particular type of antiferromagnetic order.
> There is not only one type of afm, but an infinite number of possibilities.
>
> Once you know the type of afm order (described by the so-called
> propagation vector) you like to calculate, you have to
> find the related unit cell and space group - such, that for each Mn atom
> different in spin there is one Wyckoff position. This will allow you to
> define the initial splittings for each different atom individually.
>
> Best wishes,
>
> Manuel.
>
>
> On Mon, Mar 29, 2010 at 08:40:51PM +0000, sufyan wrote:
> > Dears users,
> > I have a problem with the  antiferromagnetic
> > I read the user guid , but  I am still confused to how to set
> > antiferromagnetic  in "INITIAL SPINSPLIT " between the Mn atoms  because
> the
> > only magnetic ion in LaMnO3  is Mn and the four Mn atoms  at same
>  Wyckoff
> > position. Mn(4b)(0,0,0.5) space group(62)
> >
> >
> > Thank you for helps.
> >        Sincerely,
> >    sufyan Naji
>
> >
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>
> --
> Dr. Manuel Richter
> IFW Dresden e.V.                Tel. +49-351-4659-360
> P.O. Box 270016                 Fax. +49-351-4659-750
> D-01171 Dresden, Germany        http://www.ifw-dresden.de/~manuel/
>
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