[Pw_forum] Angular moment in non-collinear spin-orbit calculations

[Stefano Baroni]

Dera Sasha (?),

the calculation of the orbital contribution to the total  
magnetization is not (yet) implemented in QE. Actually, the very  
concept of orbital magnetization in an infinite system is subject to  
intense theoretical research these days (say for instance Phys. Rev.  
Lett. 95, 137205 (2005), Phys. Rev. B 74, 024408 (2006), cond-mat  
0705.3771). If you have a magnetic impurity in an extended system, a  
reasonable fix would be to calculate the projection of the dos onto  
localized orbitals (which, I think, can be done using PROJWFC), and  
to get from that an estimate of the orbital magnetization.

Hope this helps
SB

On Aug 20, 2007, at 12:45 PM, Alexander Rudenko wrote:

> Dear espresso users,
>
> I have some question about the possibility of estimating the angular
> component of magnetic moment in non-collinear spin-orbit case. How  
> is it
> can to be done within espresso? Or is it not yet realized? As far I  
> now,
> the PROJWFC utility gives only the total moment, projected onto atomic
> orbitals, but separation to spin and angular moment is absent there.
>
> Thank you in advance.
>
> -- 
> Alexander Rudenko
> Department of Theoretical Physics and Applied Mathematics
> Ural State Technical University
> Ekaterinburg, Russia
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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