Re: [Wien] Layer and orbital resolved MAE contribution

2019-05-02 Thread 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  Fax: +40-264-592-055 


    Cell: +40-732-893-750 
    e-mail: coriolan.tiusan@ 
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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Re: [Wien] Layer and orbital resolved MAE contribution

2019-05-02 Thread 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
 Cluj-Napoca, ROMANIA
    Tel: +40-264-401-465  Fax: +40-264-592-055 


    Cell: +40-732-893-750 
    e-mail: coriolan.tiusan@ 
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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[Wien] Layer and orbital resolved MAE contribution

2019-05-02 Thread ctiusan 
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 Fax: +40-264-592-055 
Cell: +40-732-893-750
e-mail: coriolan.tiu...@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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