[Pw_forum] odd # of electrons in primitive cell => metal ?

[Eyvaz Isaev]

Hi, 

 From: sonu kumar <1009ukumar at gmail.com>
  
>I also want to do phonons calculations....can i use LDA+U 


No, not yet.  Hopefully, Matteo  can tell us more  about  this opportunity.

>or   Yamboo or GW+Wannier  for this also.? or any other option?


Neither Yamboo nor GW+Wannier can be used for phonon calculations. 

>Also from physics point of view if i have an odd no. of electrons in primitive 
>cell,
>then my system should be metallic, but actually it insulator...why is it so?


The reason is the Columb imteraction (repulsion)  between d-electrons.  There 
are some materials that should be metallic  from DFT view of point, but they are 
insulators (Mott insulators). 

>>If your system has odd no. of electrons, you should do a spin
>>polarized calculation with some smearing.

>will try whether can i get insulating nature?

Most likely, AFM  calculations.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


      
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