Dear Iwan I would try to use a larger supercell. The strong interaction between the periodically repeated images of your Ti atoms may induce a spurious, huge dispersion of the band containing the two excess electrons. HTH
Giuseppe On Wednesday 23 January 2013 06:50:35 Iwan Darmadi wrote: > 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 -- ******************************************************** - 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: <giuseppe.mattioli at ism.cnr.it>
