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 GapsVasp eg= 1.165 eV

GASB ENERGY CUTOFF TESTS

GaSb Bandstructure TM (XC=GGA)

GaSb; ecut = 40 Ha

ZNSB BAND STRUCTURE.

Ecut = 30 Ha