[Pw_forum] Fail to predict semiconductor

Iwan Darmadi iwan_darmadi at rocketmail.com
Wed Jan 23 06:50:35 CET 2013


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://lists.quantum-espresso.org/pipermail/users/attachments/20130123/7816119c/attachment.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://lists.quantum-espresso.org/pipermail/users/attachments/20130123/7816119c/attachment.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://lists.quantum-espresso.org/pipermail/users/attachments/20130123/7816119c/attachment-0001.obj>


More information about the users mailing list