Electron poor materials research group Group meeting Mar 10, 2011 Theory- Bandstructure; ZnSe and InSb energy cutoff tests. And a thrown in ZnSb band structure.

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Presentation transcript:

Electron poor materials research group Group meeting Mar 10, 2011 Theory- Bandstructure; ZnSe and InSb energy cutoff tests. And a thrown in ZnSb band structure.

Procedure Convergence with energy cutoff studies are done on ZnSe and InSb. The structures use in this study were the structures provided by VASP relaxations at the volume provided by the EOS from VASP. – In VASP the pseudopotential was PAW and the XC was GGA-PBE. The kpoint grid for this study was 6 x 6 x 6. Allowing for symmetry.

ZNSE ENERGY CUTOFF TESTS

ZnSe Bandstructure TM (XC=LDA)

ZnSe Bandstructure TM (XC=GGA)

ZnSe Bandstructure FHI (XC=GGA)

ZnSe Runtimes

ZnSe Band Gaps Vasp eg= eV

GASB ENERGY CUTOFF TESTS

GaSb Bandstructure TM (XC=GGA)

GaSb; ecut = 40 Ha

ZNSB BAND STRUCTURE.

Ecut = 30 Ha