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<P>Dear Verma</P>
<P>Hi</P>
<P>It is well known fact that GGA-PBE underestimates the band gap of semiconductors severely. <FONT face="Times New Roman, Times, Serif" size=2>Please read paper " </FONT><FONT face=AdvTimes size=1><FONT face="Times New Roman, Times, Serif" size=2>Physica B 370 (2005) 52–60 " & references therein" for understandable study.</FONT></FONT></P>
<P><FONT face=AdvTimes size=1><FONT face="Times New Roman" size=2>cheers</FONT></P>
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<DIV></DIV>From: <I>U P Verma <upv@airtelbroadband.in></I><BR>Reply-To: <I>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at></I><BR>To: <I>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at></I><BR>Subject: <I>Re: [Wien] band gap</I><BR>Date: <I>Thu, 24 May 2007 16:56:45 +0900</I><BR>>Dear all user,<BR>><BR>>I have got the problem relating to band gap. When trying with boron<BR>>nitrides and indium nitrides band gaps are highly underestimated by<BR>>GGA(P B E). In case of InN it is 0.0 and in case of BN it is 4.47<BR>>without SO. I am taking mesh size as 10x10x10, no. of k-points 73 for<BR>>bulk.<BR>><BR>>Thanks in advance<BR>><BR>><BR>>_______________________________________________<BR>>Wien mailing
list<BR>>Wien@zeus.theochem.tuwien.ac.at<BR>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></FONT></BLOCKQUOTE></div><br clear=all><hr> <a href="http://g.msn.com/8HMBENUS/2734??PS=47575" target="_top">Catch suspicious messages before you open them—with Windows Live Hotmail.</a> </html>