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Analysis of ZnSb Normal Mode Displacements and SrAlSiH Dispersion Curves

This meeting summary discusses the normal mode displacement vectors for ZnSb at the Gamma point and attempts to analyze the dispersion curves of SrAlSiH. The structure was obtained from literature and relaxed using a constant volume algorithm, achieving minimized forces below 10^-3 eV/Å. Pressure conditions were set at -3.68*10^-3 GPa with a 4x4x4 k-point grid employed in calculations. The dispersion characteristics of ZnSb and Si modes at Gamma are detailed, along with a summary of multiple attempts for the SrAlSiH dispersion curve analysis, noting convergence issues.

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Analysis of ZnSb Normal Mode Displacements and SrAlSiH Dispersion Curves

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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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