[Wien] band gap

U P Verma upv at airtelbroadband.in
Thu May 24 09:56:45 CEST 2007


Dear all user,

I have got the problem relating to band gap. When trying with boron
nitrides and indium nitrides band gaps are highly underestimated by
GGA(P B E). In case of InN it is 0.0 and in case of BN it is 4.47
without SO. I am taking mesh size as 10x10x10, no. of k-points 73 for
bulk. 

Thanks in advance




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