[Wien] Calculation about the effect of external magnetic field

[pieper]

Dear Yanli,

this is described in the user guide in the chapter on the programm 'orb' 
(chapter 7.2 for Wien2k 12.1): The external field is accounted for by an 
additional potential

V_Bext = mu_B Bext (l + 2s)

acting on the electron spin s and on the orbital momentum l. There is 
also a commented example input file for NiO. Note that the additional 
potential is applied only to the electrons you specify, and only within 
the RMT. How the corresponding rearrangement of the bands affects E_F is 
calculated in the SCF cycles.

Best regards,

Martin Pieper


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 05.09.2014 08:32, schrieb 李艳丽:
> Dear Dr.Gavin Abo,
>  Thank you for your reply. And I want to ask another question. Weather
> the subroutine SRC_ORB (namely the part of "adding an external
> magnetic field") consider the affection of a magnetic field on shape
> of the bandstructure and DOS? Or just simply consider the affection of
> a shift of the Fermi level?
>  Thank you very much for your patient!
> Best Regards,
> Yanli
> 
> 
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