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
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
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
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
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