[Pw_forum] Charge of a supercell with a vacancy

[David Foster]

Dear Mostafa

Thanks for your help.

Regards
 
 David Foster
 


--------------------------------------------
On Thu, 10/27/16, Mostafa Youssef <myoussef at mit.edu> wrote:

 Subject: Re: [Pw_forum] Charge of a supercell with a vacancy
 To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
 Date: Thursday, October 27, 2016, 1:48 AM
 
 
 
  
 
 
 
 Dear
 David,
 
 
 
 In experiments , neutral O2 gas leaves the TiO2 crystal
 causing the creation of oxygen vacancies behind.
  However, these vacancies can have any charge state.
  Neutral in which the two electrons (reminiscent of O2-
 ion) set around the vacancy forming polarons,
  2+ in which the two electrons leaves the vacant site
 and go somewhere else, or 1+ which is intermediate
 between the past two cases. 
 
 
 
 Have a look at the following paper for theoretical
 analysis of the oxygen vacancy in TiO2:
 J. Phys. Chem. C 2010, 114, 21694–21704
 
 
 
 
 
 
 For an experimental point view, have a look at figure
 2.4 (and the associated discussion) in the following
 thesis:
 
 
 
 https://scholar.google.com.eg/citations?view_op=view_citation&hl=en&user=1Ga4WncAAAAJ&sortby=pubdate&citation_for_view=1Ga4WncAAAAJ:u-x6o8ySG0sC
 
 
 
 
 
 
 
 
 
 Regards,
 Mostafa
 MIT
 
 
 
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