[Pw_forum] charged defect in a unit cell
Dear Tram I am afraid that your question cannot be answered in a short e-mail... I can suggest you to read at least one among many semiconductor physics books. a quite simple, application oriented one is B. G. Streetman Solid State electronic devices Prentice-Hall International editions But you can surely find plenty of alternatives... HTH Giuseppe On Monday 04 July 2011 08:16:30 Tram Bui wrote: > Dear Giuseppe and Hongsheng, > Thank you very much for your information. The paper was a great source. I > have read the paper couple times and also google here and there but there > is something I don't quite understand is the shallow acceptor. I take the > courage to ask you a little further into the paper. The authors mentioned > of the case where they took Mg acceptor in GaN, and the term Ecorr was used > (eq. 3) in the shallow centers. Can some one help me to understand what a > shallow acceptor means? my guess was it is the energy level of the acceptor > (Mg in GaN) if lower than the thermal energy-->shallow, if higher--->deep. > Is that correct? I really appreciate your help. > > Great Respect, > Tram > > On Sun, Jul 3, 2011 at 1:43 AM, Hongsheng Zhao wrote: > > On 07/01/2011 05:19 PM, Giuseppe Mattioli wrote: > > > Dear Tram Bui > > > First, you may want to carefully read the following paper: > > > > > > Van de Walle, C. G.; Neugebauer, J. J. Appl. Phys. 95, 3851 (2004) > > > > Should be J. Appl. Phys. 95, 3851 (2004). > > > > Best > > -- > > Hongsheng Zhao > > School of Physics and Electrical Information Science, > > Ningxia University, Yinchuan 750021, China > > ___ > > 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 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:
[Pw_forum] charged defect in a unit cell
Dear Giuseppe and Hongsheng, Thank you very much for your information. The paper was a great source. I have read the paper couple times and also google here and there but there is something I don't quite understand is the shallow acceptor. I take the courage to ask you a little further into the paper. The authors mentioned of the case where they took Mg acceptor in GaN, and the term Ecorr was used (eq. 3) in the shallow centers. Can some one help me to understand what a shallow acceptor means? my guess was it is the energy level of the acceptor (Mg in GaN) if lower than the thermal energy-->shallow, if higher--->deep. Is that correct? I really appreciate your help. Great Respect, Tram On Sun, Jul 3, 2011 at 1:43 AM, Hongsheng Zhao wrote: > On 07/01/2011 05:19 PM, Giuseppe Mattioli wrote: > > Dear Tram Bui > > First, you may want to carefully read the following paper: > > > > Van de Walle, C. G.; Neugebauer, J. J. Appl. Phys. 95, 3851 (2004) > > Should be J. Appl. Phys. 95, 3851 (2004). > > Best > -- > Hongsheng Zhao > School of Physics and Electrical Information Science, > Ningxia University, Yinchuan 750021, China > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110704/09275d22/attachment.htm
[Pw_forum] charged defect in a unit cell
On 07/01/2011 05:19 PM, Giuseppe Mattioli wrote: > Dear Tram Bui > First, you may want to carefully read the following paper: > > Van de Walle, C. G.; Neugebauer, J. J. Appl. Phys. 95, 3851 (2004) Should be J. Appl. Phys. 95, 3851 (2004). Best -- Hongsheng Zhao School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
[Pw_forum] charged defect in a unit cell
Dear Tram Bui First, you may want to carefully read the following paper: Van de Walle, C. G.; Neugebauer, J. J. Appl. Phys. 95, 3851 (2004) HTH Giuseppe On Thursday 30 June 2011 23:33:21 Tram Bui wrote: > Hi Everyone, > I'm working with the beta- SiC, zinc-blend structure, and I have come > across some paper talking about the energy formation of a charged defect, > e.g. carbon vacancy with positive charge 1, or positive charge 2, or > silicon vacancy with positive charge 1 or negative charge 1. For example, > if I'd like to calculate the energy for carbon vacancy with positive charge > 2, how would I do that? So would anyone please give me some information on > how to make the cell charged in quantum espresso? > > Regards, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu -- - 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 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:
[Pw_forum] charged defect in a unit cell
Hi Everyone, I'm working with the beta- SiC, zinc-blend structure, and I have come across some paper talking about the energy formation of a charged defect, e.g. carbon vacancy with positive charge 1, or positive charge 2, or silicon vacancy with positive charge 1 or negative charge 1. For example, if I'd like to calculate the energy for carbon vacancy with positive charge 2, how would I do that? So would anyone please give me some information on how to make the cell charged in quantum espresso? Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/4481e007/attachment.htm
[Pw_forum] charged defect
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: -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090421/7db70f5d/attachment.htm
[Pw_forum] charged defect
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] charged defect
Dear all I want to study O vacancy in TiO2 bulk . So , I need to know about different charged vacancy and then simulation of the large supercell containing the vacancy. I have two questions : 1- How can I find that how many possibilities are exist for charged vacancies ( I mean that wheather I have nuetral O or O+ or O- or etc). Is these charged state related to experimental data or only determind by theory? 2- After, How can I make supercell input file that has charged vacancy. I mean that which parameter shoud be modified or added to make a supercell include charged defect? and how can I check they are correct? Thanks a lot Ali Kazempour,Isfahan University of technology,physics Dept
