- 49 Views
- Uploaded on
- Presentation posted in: General

Electron poor materials research group

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.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.

- - - - - - - - - - - - - - - - - - - - - - - - - - E N D - - - - - - - - - - - - - - - - - - - - - - - - - -

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