[Pw_forum] Fail to predict semiconductor

[Iwan Darmadi]

 Dear Mr.Jose,

Yes, I do. But, as far as I know, transition metal doped zno is semiconductor even theoretically (according for example PRB 79/165202 and ). So I assumed that without cation vacancy, Ti doped ZnO might be semiconductor also.

Regards,
ID
***

Iwan Darmadi
 Undergrad.Student - Department of Physics

 Universitas Indonesia


________________________________
 From: Jose C. Conesa <jcconesa at icp.csic.es>
To: Iwan Darmadi <iwan_darmadi at rocketmail.com>; PWSCF Forum <pw_forum at pwscf.org> 
Sent: Wednesday, January 23, 2013 3:09 PM
Subject: Re: [Pw_forum] Fail to predict semiconductor
 

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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