Dear Ali > > I want to study O vacancy in TiO2 bulk
There's a lot of people studying such an issue...! First, I suggest reading at least these papers: Phys. Rev. B vol. 73, pag. 125205 (2006). J. Chem. Phys. vol. 129, pag. 154113 (2008). Phys. Rev. B vol. 76, pag. 045217 (2007). Phys. Rev. B vol. 78, pag. 241201 (2008). Then, you will be aware that you need very large supercells and some kind of beyond-LDA (LDA+U or hybrid xc functionals) approximation in order to achieve a good description of point defects in TiO2. So, have a nice time... Dear Paolo > it's tricky, very tricky. May I suggest the following recent paper > by Alex Zunger: Phys. Rev. B78, 235104 (2008)? it is a general > paper on the problem of formation energies in charged defects. It's more than tricky... I'm starting in to think that TiO2 is not really a "regular" semiconductor. The paper by Zunger is of course an in-depth one, but native point defects in TiO2 seems to behave in a different way than, e.g., oxygen vacancies in ZnO (one of the topics of the Zunger's paper). This is not the suitable place for long debates, but I hope that such a scrap of an information can be useful to somebody. Cheers to everybody Giuseppe On Tuesday 21 April 2009 12:19:32 Paolo Giannozzi wrote: > On Apr 11, 2009, at 13:26 , ali kazempoor wrote: > > I want to study O vacancy in TiO2 bulk > > it's tricky, very tricky. May I suggest the following recent paper > by Alex Zunger: Phys. Rev. B78, 235104 (2008)? it is a general > paper on the problem of formation energies in charged defects. > > Paolo > --- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00016 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090421/7db70f5d/attachment.htm
