[Pw_forum] polarization calculation for system of surface states.

lan haiping lanhaiping at gmail.com
Wed Oct 18 15:05:47 CEST 2006


Hi, All!

   I performed a calculation on a single layer of H1Ti3O7, i.e .a proton
deficiency system, which  would made system be metallic due to surface
states.   I wanna ask a stupid question: is it possible to use berryphase or
DFPT method to examine the polarization of this system ?   i had read some
related publications, but didnot reach most idea of  modern theory of
polarization.
when i run a ph.x calculation of this system , the programme complained
about  its metallic.

  Regards,
 hai-ping
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