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Electron poor materials research group

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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  1. 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.

  2. 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.

  3. ZnSe energy cutoff tests

  4. ZnSe Bandstructure TM (XC=LDA) 15 Ha 20 Ha 25 Ha 30 Ha 35 Ha 40 Ha

  5. ZnSe Bandstructure TM (XC=GGA) 15 Ha 20 Ha 25 Ha 30 Ha 35 Ha 40 Ha

  6. ZnSe Bandstructure FHI (XC=GGA) 15 Ha 20 Ha 25 Ha 30 Ha 35 Ha 40 Ha

  7. ZnSe Runtimes

  8. Vasp eg= 1.165 eV ZnSe Band Gaps

  9. GaSb energy cutoff tests

  10. GaSb Bandstructure TM (XC=GGA) 15 Ha 20 Ha 25 Ha 40 Ha

  11. GaSb; ecut = 40 Ha TM (XC-GGA) TM (XC-LDA) FHI (XC-GGA)

  12. ZnSb band structure.

  13. FHI TM (XC-GGA) Ecut = 30 Ha

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