1 / 13

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.

odessa-cantrell
Download Presentation

Electron poor materials research group

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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

More Related