?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,
Jos? Carlos
El 23/01/2013 6:50, Iwan Darmadi escribi?:
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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--
Jos? C. Conesa
Instituto de Cat?lisis y Petroleoqu?mica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid - Spain
Tel. +34-915854766
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