Dear Iwan, Do you know whether the experimentally known Ti doped ZnO contains cation vacancies? Good luck, Jos? Carlos
El 23/01/2013 6:50, Iwan Darmadi escribi?: > Dear all, > > I have calculated electronic structure of Ti doped ZnO in both GGA and > GGA+U scheme. Both scheme predicts Ti doped ZnO is metallic. In > contrary, Ti doped ZnO is well known as semiconductor experimentally. > At first glance, I thought it was local minimum problem of DFT+U (like > FeO problem in Mr. Himmetoglu's tutorial). Then I try to copy Mr. > Himmetoglu's trick to override a "suspected" fully occupied orbitals > of Ti. Sadly, nothing change, it's still a metallic. > > Now, I am confused whether this is a really local minimum problem or > intrinsic limitation of DFT it self. > > Do anyone here have suggestions so I can get semiconductor Ti doped > ZnO in the calculation ? > > Ps. > I have also attached my input and output file. > **** > * > *Iwan Darmadi* > Undergrad.Student - Department of Physics > Universitas Indonesia > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Jos? C. Conesa Instituto de Cat?lisis y Petroleoqu?mica, CSIC Marie Curie 2, Cantoblanco 28049 Madrid - Spain Tel. +34-915854766 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130123/2e1e4bbf/attachment.html
