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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130123/7816119c/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: tizno5f.pw.out Type: application/octet-stream Size: 79827 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130123/7816119c/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: tizno5f.pw.in Type: application/octet-stream Size: 3358 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130123/7816119c/attachment-0003.obj
