[Wien] How to include the localized d orbitals in the atomic spheres?

[pieper]

You should recognize that the local atomic spheres are just a 
theoretical construct to arrive at a (very good) set of basis functions. 
It has nothing to do with wether or not the d-orbitals you describe with 
them are localized or not, or with the size of the gap, the magnetic 
moment ... It defines just the coordinate system one uses to describe 
the state. It has as much to do with what the state is like, as the use 
of cartesian or spherical coordinates has to do with where on earth you 
are.

You also cannot somehow push the electrons out of the intermediate space 
- it would mean some additional potential with simply is not there in 
your material. And using spheres you certainely cannot avoid some 
intermediate space between them.


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


Am 30.11.2016 13:28, schrieb Abderrahmane Reggad:
> Thank you Dr Pieper for the clarification.
> 
> How much does the including of the localized d orbitals inside the
> atomic spheres improve the band gap and the magnetic moment ?
> 
> And how can we include all the localized d orbitals inside the atomic
> spheres?
> 
> Best regards
> 
> Mr:
> A.Reggad                                          
> 
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> 
> Algerie
> 
> 
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