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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.

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slide1

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
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 bandstructure tm xc lda
ZnSe Bandstructure TM (XC=LDA)

15 Ha

20 Ha

25 Ha

30 Ha

35 Ha

40 Ha

znse bandstructure tm xc gga
ZnSe Bandstructure TM (XC=GGA)

15 Ha

20 Ha

25 Ha

30 Ha

35 Ha

40 Ha

znse bandstructure fhi xc gga
ZnSe Bandstructure FHI (XC=GGA)

15 Ha

20 Ha

25 Ha

30 Ha

35 Ha

40 Ha

gasb bandstructure tm xc gga
GaSb Bandstructure TM (XC=GGA)

15 Ha

20 Ha

25 Ha

40 Ha

gasb ecut 40 ha
GaSb; ecut = 40 Ha

TM (XC-GGA)

TM (XC-LDA)

FHI (XC-GGA)

slide13

FHI

TM (XC-GGA)

Ecut = 30 Ha

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