[Wien] Layer and orbital resolved MAE contribution

[Xavier Rocquefelte]

You can use a trick consisting to replace part of the magnetic atoms by 
non-magnetic atoms (having similar radii).

For instance, Zinc for copper ... It works really nicely and a way to 
check the consistency is to do the sum of the individual contributions 
and see if you recover the total signal.

In the past, we did such calculations in many cases, allowing to analyze 
our results.

Best regards,

Xavier

Le 02/05/2019 à 12:36, Vojtech Chlan a écrit :
> 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
>>  Cluj-Napoca, ROMANIA
>>     Tel: +40-264-401-465 <tel:+40-264-401-465> Fax: +40-264-592-055 
>> <tel:+40-264-592-055>
>>     Cell: +40-732-893-750 <tel:+40-732-893-750>
>>     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
>>  web: http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html
>> _________________________________________
>>
>>
>>
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>
>
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