[Re:04] Can KKR methoud give a better band gap for semiconductor compared with LDA?

Posted on : August 14, 2014 (Thu) 19:14:04

by Koji Kobashi

Back to your first question, I have reconfirmed for diamond that the ASA gives the bandgap approximately 15% larger than the bandgap without the ASA using the Akai-KKR package. The use of the GW correction or any other methods to obtain bandgaps closer to the experimental value is a different issue, and one must go back to the known discussions held in the past on what the calculated bandgap is in the DFT.