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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

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 energy cutoff tests
ZnSe energy cutoff tests


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



Znse band gaps

Vasp eg= 1.165 eV

ZnSe Band Gaps


Gasb energy cutoff tests
GaSb energy cutoff tests


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)


Znsb band structure
ZnSb band structure.


FHI

TM (XC-GGA)

Ecut = 30 Ha


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