[Wien] Question to band gap calculations of PBE-GGA and EV-GGA

Joey Davis joeydavismail at yahoo.com
Wed Jun 6 16:41:59 CEST 2007


                    
Dear all, I use PBE-GGA and EV-GGA to calculated the band structure of a narrow gap semiconductor. The semiconductor in my calculation is a bulk compound, and there is no reports about its band  gap information. It is well known that EV-GGA can give the band gap value that is close to the  right value. Usually I use PBE-GGA to calculated the energy band structure, and shift the conductive band to force the band gap to be the value given by EV-GGA. But in my calculation, the PBE-GGA shows my semiconductor is a indirect band gap semiconductor, and  the EV-GGA shows that it is a direct band gap semiconductor.  I want to get the correct value  of band gap in my semiconductor, and what should I do? The spin orbit coupling is  included in my calculation.  Thanks in advance Joey Davis 
 
 
---------------------------------
Finding fabulous fares is fun.
Let Yahoo! FareChase search your favorite travel sites to find flight and hotel bargains.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070606/9839cca3/attachment.html


More information about the Wien mailing list