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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.

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Meeting 34, April 27 th

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  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

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