Odp: [Wien] Band Gap problem

[K. Ruebenbauer]

----- Original Message ----- 
From: Rezaei Behrooz <b.rezaei at tabrizu.ac.ir>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, July 31, 2004 5:54 AM
Subject: [Wien] Band Gap problem


> Dear all wien users
> 
> I have calculated band structure of GaN in wz phase under GGA(96) 
> approximation with band gap Eg=2.2eV,while the pseudopotential and 
> Experimental data show that it is equals to 3.5eV.Who can help me in 
> some simple terms that what is the reason of this main difference 
> between these calculations.Of course,I have calculated band structure of 
> GaN with other approximations( LSDA,GGA(91) ),that is not affect.
> Thank you very much in advance.
> best wishes,
> ================================================================
> Behrooz Rezaei Email: b.rezaei at tabrizu.ac.ir
> Research Institute for Applied Physics and Astronomy 
> Tabriz University phone: +98-411-3393008 
> Tabriz, Iran Fax: +98-411-3347050 
> ===================================================================
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien