[Wien] Bond length and band gap

[NAJMEH SOLTANI]

Dear wien2k users,
  I calculated the electronic property of cubic and rhombohedral phases for LaCrO3. In cubic (Pm3m) and Rhombo (R3-c) the value of n-n is the same. n-n for La-O is 5.1 and for Cr-O is 3.67. I put equal  Rmts  for these two structures. I think it has a problem. 
  also, the band gap in cubic structure is 1.63 (according to GGA and without scissors effect) but, for Rhombohedral structure is 1.56.
  because the structure of Rhombo is ferroelectric, I expect that the band gap be larger. Is something wrong wiyh my calculation.
  I'm interested to your answers.
  Najmeh Soltani
   

 __________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070109/9cf7c703/attachment.html