Hello,
Normal LDA and GGA calculations for germanium bulk give no bandgab in this system(gab at Gamma is closed, where it should have been ~0.7eV).
Is there anyone who has any experience with this problem, and succeeded in greating a bandgab using the LDA+U method in VASP?
Using the same parameter values as for the bulk, is it then possible to do calculations for a germanium slab, and get "resonable" results? Or should I consider the LDA + U parameters as some sort of patchparameters which need to be redefined for each new system?(ie you can use them to get the answer, only if you already know the answer)
thx
Danny
Germanium + Bandgab: LDA+U?
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Danny
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Germanium + Bandgab: LDA+U?
Last edited by Danny on Tue Feb 26, 2008 2:58 pm, edited 1 time in total.
-
Danny
- Full Member
- Posts: 201
- Joined: Thu Nov 02, 2006 4:35 pm
- License Nr.: 5-532
- Location: Ghent, Belgium
- Contact:
Germanium + Bandgab: LDA+U?
anyone?
Last edited by Danny on Tue Mar 11, 2008 12:36 pm, edited 1 time in total.