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Electron poor materials research group

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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.

- 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.

15 Ha

20 Ha

25 Ha

30 Ha

35 Ha

40 Ha

15 Ha

20 Ha

25 Ha

30 Ha

35 Ha

40 Ha

15 Ha

20 Ha

25 Ha

30 Ha

35 Ha

40 Ha

Vasp eg= 1.165 eV

15 Ha

20 Ha

25 Ha

40 Ha

TM (XC-GGA)

TM (XC-LDA)

FHI (XC-GGA)

FHI

TM (XC-GGA)

Ecut = 30 Ha