[Wien] Tr : Spontaneous polarization with Berry phase method

[mostefa djermouni]

 Dear Oleg Rubel,


Thank you very much for your reply i really appreciate it,

I have calculated the BiCoO3 with LSDA+U because this kind of material is strongly correlated whith localized 3d of Cobalt.

So, this compound is insulator, and this material is AFM-C,

How
 can I calculate spontaneous polarization ? whith "LSDA+U and 
antiferromagnetic state (AFM-C)" or "LSDA and Non-Mgnetic state (NM)".
 
Cordially  
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Mostefa DJERMOUNI
Modeling and Simulation in Materials Science Laboratory
University of Sidi Bel-Abbes
22000 Sidi Bel-Abbes, Algeria
Tel: +213 795 626 105
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