[Pw_forum] spin orbit

Cyrille Barreteau cyrille.barreteau at cea.fr
Mon Aug 25 09:03:47 CEST 2008

Dear Ali

This is a rather general question that you are asking here.
Dimensionality is indeed playing a crucial role in magnetic properties
and particularly in magnetic anisotropy. To be able to isolate the role
of edge atoms, for instance, in the magnetic anisotropy energy one should
be able to decompose the total energy as the sum over the various atomic 
I know that it has been done in FLAPW  like the FLEUR code
(see PRB 73, 104427 (2006)) but I doubt that it has been implemented in
PWscf (correct me if I'm wrong..). It is also quite commonly done in
tight-binding schemes but with the usual limitations of TB..

best wishes


Cyrille Barreteau  | phone : +33 (0)1 69 08 29 51
CEA Saclay         | fax   : +33 (0)1 69 08 84 46
DSM/IRAMIS/SPCSI   | email cyrille.barreteau at cea.fr
Batiment 462       |
91191 Gif sur Yvette Cedex  FRANCE

ali kazempoor wrote:

>Dear All
>first,I want to see the importance of spin-orbit interaction in compound MnAs nanowire(~1 nm). This is because that we know that the reduction of coordination number from bulk to nanscale lead to higher value for magnetic moment ,also increasion of anisotropy. How and by when(see which parameter like energy , magnetic moment) ,can I understand that in my nanostructure system , the addition of spin-orbit has substantially effect in results or not?
>As you know, in nanostructures the edge atoms play essential role in cohesive energy.moreover if we have magnetic atoms in the edge of nanomaterial,the anisotropy axis (hard and easy) are alternatively varied from when nonmagnetic atom sit on  the edge.
>How can I calculate the easy and hard axis of MnAs nanowire by highlighting the edge atoms contribution?(which kpoint and thereshold are enough for obtaining correct results)?
>Ali Kazempour
>Isfahan University of technology, Isfahan,Iran
>Pw_forum mailing list
>Pw_forum at pwscf.org

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