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[zeila.zanolli@ftf.lth.se]

Dear all

I'm trying to calculate the InAs (bulk, zinc-blende) bandgap using GW.

I'm using ABINIT 4.4.4 with the LDA Troullier-Martin pseudopotentials 
obtained from the FHI98PP code.
I've followed the tutorial for the Silicon and tryed to modify it for the 
InAs.

The LDA calculation (used as the starting point for the GW) gives a zero  
bandgap and so the GW bandgap is wrong.
I've used soenergy = 0.74 eV in the screening calculation, but I still have a 
wrong bandgap (now it is too big: ~ 2eV !!!).

Does anybody has suggestions on how to calculate properly the GW bandgap?

Can the spin-orbit splitting be computed in the GWA?

Besides, is it possible to perform the same calculation for a wurtzite system?


Thanks in advance!

Zeila

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Dr. Zeila Zanolli, PhD
Lund University, Division of Solid State Physics
mail address: Box 118, S-221 00, Sweden
Visiting address:  Professorsgatan 1
Delivery address: Sölvegatan 14, S-223 62 Lund
office: +46 (0)46 2224511
mobile: +46 (0)76 2210577
Fax: +46 (0)46 222 3637
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