[Pw_forum] Fail to predict semiconductor

Jose C. Conesa jcconesa at icp.csic.es
Wed Jan 23 09:09:25 CET 2013

Dear Iwan,
Do you know whether the experimentally known Ti doped ZnO contains 
cation vacancies?
Good luck,
José Carlos

El 23/01/2013 6:50, Iwan Darmadi escribió:
> 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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José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid - Spain
Tel. +34-915854766

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