[Wien] Layer and orbital resolved MAE contribution

[Vojtech Chlan]

Hi,

in order to determine contribution of individual atoms or groups of 
atoms to MAE, you can try switching off the spin-orbit interaction for 
some atoms (using the last line in the case.inso file).
In particular, one can switch off all but one atom and thus obtain the 
single-ion contribution to MAE of such individual atom. However, this 
can be a bit confusing, because summing up all the single-ion 
contributions one by one will not give the same MAE as in the standard 
case when one has s-o on all atoms. This is due to neglecting of the 
contribution of pseudodipolar (or higher ranks) interactions to MAE. But 
it can be overcome by combining the results of such a 
single-ion-calculation (spinorbit on n-th atom only, others off) and an 
inverse scenario (s-o switched off for n-th atom, the other atoms with 
s-o). The individual atom then contributes to MAE by half of the sum of 
energies of these two calculations... (Works for pseudodipolar; for 
pseudoquadrupolar etc I guess this might get a bit more complicated.)

To separate contributions of states with different orbital number, you 
might try specifying some energy window (emin/emax) in the case.inso 
file to calculate s-o eigenvalues for some band(s) only, but I never 
tried that and don't know whether it works that way.

Best wishes,
Vojtech


On 02-May-19 11:49, ctiusan wrote:
> Dear wien2k users,
>
> I am dealing with magnetic anisotropy calculations in multilatered 
> supercells.
> From total energy an/or force theorem, I could calculate total MAE 
> values. It works quite well.
>
> However, for deeper analysis of surface perpendicular anisotropy 
> issues, I would like to get layer and/or orbital contributions to the 
> total MAE.
> For layer contribution one possibility would be to use the Bruno’s 
>  formula, but this only works when splin flip is neglected...that is 
> not allways the case...as clearly seen by looking  at density matrix 
> components generated by lapwdm when SO is present...
>
> Is there any way in wien2k to get acces to layer and orbital 
> decomposition of the total energy, so that to be able to directly 
> calculate corresponding resolved MAE?
> Could someone help me with some advice related to this?
>
> With thanks in advance,
> C. Tiusan
>
> ——————————————————————————
> Prof. Phd. Eng. Habil. Coriolan Viorel TIUSAN
> ------------
> Department of Physics and Chemistry
> Technical University of Cluj-Napoca
> Center of Superconductivity, Spintronics and Surface Science
> Str. Memorandumului No. 28, RO-400114
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>     e-mail: coriolan.tiusan@ 
> <mailto:coriolan.tiusan at phys.utcluj.ro>phys.utcluj.ro 
> <http://phys.utcluj.ro>
> —————
> Senior Researcher
> National Center of Scientific Research - FRANCE
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