Hi, >The bandgap of 8-atoms is around 10-12 eV, >but that of 72-atom is around 5-7 eV.
This is unbelievable, as SiC is an indirect band gap semiconductor and the bandgap is around (2.5 - 3)eV depending on crystal modification (3C-SiC, 2H-SiC; 4H-SiC; 6H-SiC, etc.). See http://www.matprop.ru/SiC_bandstr So, check carefully your input/output files. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: pari shok <[email protected]> To: pw_forum at pwscf.org Sent: Sun, April 3, 2011 1:34:51 AM Subject: [Pw_forum] shift of energy Dear Paolo, DOS of 72-atom SiC shows a shift of energy with respect to 8-atom SiC.The bandgap of 8-atoms is around 10-12 eV, but that of 72-atom is around 5-7 eV. Would you please help me to understand this shift. Thanks again. P Shok UMD On Apr 1, 2011, at 21:36 , pari shok wrote: > The DOS of 72-atom SiC (supercell) shows a shift of energy. a shift with respect to what? --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110403/c7b7f5f9/attachment.htm
