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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