Magdalena Birowska escribió:
Dear Siesta users;
Is it possible to see the diffrence in energy between magnetization which
is ferromagnetically aligned in plane and of plane (magnetic anisotropy) ?
My system is GaAs where two Ga ions are substituted by two Mn ions.
I want to fix the spin of Mn ions in plane and out of plane and see the
difference in energy.
Thank You in advance for any hints.
Magda
Dear Magda,
as a follow-on to Andrey's email, I would like to add that magnetic
anisotropies have been
computed for a number of finite-size systems using SIESTA+SO. Some
details can be found
in the following papers:
* 5d atomic clusters: PRL 99, 183401 (07)
* 5d atomic chains: PRB 75 075415 (07) and PRB 79, 060408 (09).
* Mn12: PRL 102 246801 (09).
* Phthalocyanine and metallocene molecules: PRB 80, 184415 (09) .
For bulk materials, you should be careful to include a sufficiently
large number
of k-points.
Cheers, Jaime Ferrer
