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Re: Is Abinit's gw method able to calculate the II-VI semiconductors including cationic semicore d states?


Chronological Thread 
  • From: huanggy04@mails.tsinghua.edu.cn
  • To: forum@abinit.org
  • Subject: Re: Is Abinit's gw method able to calculate the II-VI semiconductors including cationic semicore d states?
  • Date: Sun, 29 Apr 2007 04:18:45 +0200

Thanks.I have read that paper.

Though it was printed in 1995,the conclusion "a straightforward application
of GWA to II-VI semiconductors including cationic semicore d states yields
relatively poor results with deviations of more than 1eV between the
calculated quasiparticle energies and experiment." may still be
effective.Because I have never seen a straightforward application of GWA to
II-VI semiconductors(such as ZnO)including cationic semicore d states.

I suspect that Abinit's gw method is unable to calculate the II-VI
semiconductors including cationic semicore d states




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