[Pw_forum] Fail to predict semiconductor

[Iwan Darmadi]

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
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