[Wien] Magnetic anisotropy energy

[Peter Blaha]

I would not do it with scf calculations, but using the "force theorem".

Choose a symmetry, in which both magnetization directions can be described (maybe even
P1).
runsp -ec 0.000001     with VERY good k-mesh (SO anisotropy is VERY sensitive to k-mesh)

M in (001) in case.inso
x lapwso -up
x lapw2 -up -so
x lapw2 -dn -so
add the two "sum of eigenvalues" energies at the bottom of scf2up/dn

M in (100) direction; and repeat the above steps.
The difference of these energies gives you the MAE.

Papers: I don't know without checking, but there should be several papers by Igor Mazin


Am 24.09.2013 10:53, schrieb Madhav Ghimire:
> Dear Prof. Blaha and wien users,
>
> I tried to calculate the magnetic anisotropy energy (MAE) of double-perovskites A2BB'O6 with magnetic ions in A (lanthanides) and B' (transition metals) sites.
> Following the definition and methods given in Phys. Rev. B 65 134422, i obtain the MAE using
> E=E(001)-E(100)
> which is un-expectedly large (~ 1.0 eV)
> I would be glad to get your opinion:
> (i) In Wien2k, Can we calculate MAE as the total energy-difference between E(easy axis magnetization) and E(hard axis) or need additional term to include
> (ii) Any relevant paper discussing about MAE based on Wien2k calculations
>
> Thanks
>
> Madhav Ghimire
>
> --
> MANA, Nano-System Theoretical Physics Unit
> NIMS, Tsukuba, Japan
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------