[Wien] Two same type of atoms in a material have different moments when SOC is applied. Reasonable or not? Help

[Peter Blaha]

What do you expect from us ?

Of course ferri-magnetism is possible.  If it is real or you made some error -  how should we know ??

Am 20.04.2012 05:33, schrieb Madhav Ghimire:
> Dear Wien users,
>       I am performing first principle calculation for X2TO3 (where T is 5d atom) by using wien2k to obtain its band structure, DOS etc. with and without SOC. I observe the
> variation of magnetic moments in two T atoms on the same material especially when SOC is introduced.
> This material contains 8 atoms with 3 X atoms, 2 T atoms and 3 O atoms. I observe that without the inclusion of spin-orbit coupling (SOC) magnetic moments in T do not differs much
> but as soon as the SOC is implemented, there is difference in the moment value of the same atom in same material. My understanding is that the effective moment can vary with
> increase or decrease in moments but the difference in moments between the same type of atom is unusual and unexpected. I do not understand whether this data are relevant or not.
> Cross checking result with other software shows that the two T atoms have same moments unlike in wien2k. Below is few moments for T atoms that I observed for your kind explanation.
>
> (i) U=3ev +SO
> :MMI004: MAGNETIC MOMENT IN SPHERE   4    =    0.63695
> :MMI005: MAGNETIC MOMENT IN SPHERE   5    =    0.30164
>
> (ii) U=2.0 eV+SO
> :MMI004: MAGNETIC MOMENT IN SPHERE   4    =    0.58826
> :MMI005: MAGNETIC MOMENT IN SPHERE   5    =    0.29685
>
> (iv) GGA+SO
> :MMI004: MAGNETIC MOMENT IN SPHERE   4    =    0.35195
> :MMI005: MAGNETIC MOMENT IN SPHERE   5    =    0.34373
>
> I will be very thankful to you to sort out this problem.
> Best wishes
>
> --
> M. P. Ghimire
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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