[Wien] modified BJ potential calc.

[davgumo]

Dear Wien users and Dr. Blaha

I have been performing first-principles calculations on a recently synthesized crystal structure CuZrTiO5. 
This is a copper oxide the exhibits some potential to be a high Tc superconductor under doping. 

First I was interested in finding the ground state, which according to PBE calculations turns out to be in some antiferromagnetic order. After this I was interested in using mBJ to calculate an accurate value for the band gap, so I performed mBJ calculation on this antiferromagnetic order where I found the lowest energy. Recently I decided to run mBJ calculations on all the possible magnetic cases for this crystal. To my big surprise when I checked the energies calculated with mBJ the lowest energy is not longer on the magnetic  configuration I found the ground state to be according to the PBE calculation. 

My question is if mBJ calculations are meant only to improve the band gap and will not provide the ground state of the system.

I appreciate any comments, hints, critics, etc that can help me to figure this out, and get a better understanding of the mBJ potential.

Thank you very much. 

I can provide more details if this is not clear.
  

David Guzman M
Department of Physics & Astronomy
California State University-Los Angeles

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110406/1a511ac8/attachment.htm>