To-Do List

Active

Silicon Nanomembrane Transition Project

• Organize figures on a wiki page
• Plot projected DOS total/by atom/by momentum channel (Example)
• Generate and plot charge density
• Fit curves to guide the eye

Figures To Make

• Cohesive energy [eV/atom] vs N_ML (diamond & β-tin PBE & SCAN)
  • diamond (blue diamonds) & β-tin (red circles) phase on same plot; PBE & SCAN plots separate
• PDFs (all layers; diamond & β-tin; PBE & SCAN)
  • r = [1.5 - 6.0 Å]
  • Fully saturated color (blue/red) for bulk; grayish color for 1-ML increasing in saturation with N_ML
  • Solid curve for bulk; shortest dashes for 1-ML increasing in length with N_ML
• Transition pressure vs N_ML
  • Use green squares - fit logarithmic function to points
  • Mark bulk value with horizontal dashed line
• Transition volume vs N_ML
  • diamond (blue diamonds) & β-tin (red circles) values on same plot
  • Fit logarithmic function to points
  • Mark bulk values with horizontal dashed lines
• Projected bands (same as above) tool for

On Hold

• ln(a) vs ln(c) [Poisson ratio] (all layers; diamond & β-tin; PBE & SCAN)
• Reduced volume vs pressure (all layers; diamond & β-tin; PBE & SCAN)
• Enthalpy vs volume (all layers; diamond & β-tin; PBE & SCAN)
• Charge density (bulk & 1 ML, 5 ML; PBE & SCAN) how-to
• Projected density of states from (bulk & 1 ML, 5 ML; PBE & SCAN) how-to

Structures To Optimize

• 1-ML diamond (PBEsol)
  • Waiting on phonon dispersion

Computer Cluster

• Implement Ansible scripts for management

Complete

Silicon Nanomembrane Transition Project

Figures

• KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN) [Centered at Fermi energy, window +/- 5 eV]