[Pw_forum] spin orbit

[ali kazempoor]

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)?
thanks
Ali Kazempour
Isfahan University of technology, Isfahan,Iran