1 / 31

Meeting 34, April 27 th

Meeting 34, April 27 th Theory: ZnSb Normal mode displacement vectors at gamma. And SrAlSiH dispersion curve attempts. ZnSb PROCEDURE. Take structure from literature and relax with a constant volume algorithm to minimize forces to less than 10 -3 eV /Å on each atom.

ziva
Download Presentation

Meeting 34, April 27 th

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. Meeting 34, April 27th Theory: ZnSb Normal mode displacement vectors at gamma. And SrAlSiH dispersion curve attempts

  2. ZnSb PROCEDURE • Take structure from literature and relax with a constant volume algorithm to minimize forces to less than 10-3eV/Å on each atom. • Pressure at -3.68*10-3GPa • Calculate dispersion curve. • All runs used a 4x4x4 kpoint grid • Ecut = 35 Ha

  3. Si dispersion curve

  4. Si modes at gamma acoustic

  5. Si modes at gamma 526 cm-1

  6. ZnSb Displacement vectors at Gamma

  7. 35.85 cm-1

  8. 38.40 cm-1

  9. 43.54 cm-1

  10. 46.75 cm-1

  11. 50.33 cm-1

  12. 54.04 cm-1

  13. 54.37 cm-1

  14. 56.29 cm-1

  15. 57.07 cm-1

  16. 57.68 cm-1

  17. 61.22 cm-1

  18. 61.35 cm-1

  19. SrAlSiH dispersion curves Lee. et al

  20. Table of attempts

  21. attempt 1

  22. attempt 2

  23. attempt 3

  24. attempt 4

  25. attempt 5

  26. attempt 6

  27. attempt 7

  28. attempt 8

  29. attempt 9 Failed to Converge

  30. attempt 10

More Related