Electron poor materials research group
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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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Electron poor materials research group

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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.

  • 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)

15 Ha

20 Ha

25 Ha

30 Ha

35 Ha

40 Ha


ZnSe Bandstructure TM (XC=GGA)

15 Ha

20 Ha

25 Ha

30 Ha

35 Ha

40 Ha


ZnSe Bandstructure FHI (XC=GGA)

15 Ha

20 Ha

25 Ha

30 Ha

35 Ha

40 Ha


ZnSe Runtimes


Vasp eg= 1.165 eV

ZnSe Band Gaps


GaSb energy cutoff tests


GaSb Bandstructure TM (XC=GGA)

15 Ha

20 Ha

25 Ha

40 Ha


GaSb; ecut = 40 Ha

TM (XC-GGA)

TM (XC-LDA)

FHI (XC-GGA)


ZnSb band structure.


FHI

TM (XC-GGA)

Ecut = 30 Ha


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