Difference between revisions of "To-Do List"
From William Parker Wiki
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====Figures To Make==== | ====Figures To Make==== | ||
| − | * KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN) | + | * KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN) |
| + | ** Center at Fermi energy, window +/- 5 eV | ||
| + | * PDFs (all layers; diamond & β-tin; PBE & SCAN) | ||
| + | ** r = [1.5 - 6.0 Å] | ||
* ln(a) vs ln(c) [Poisson ratio] (all layers; diamond & β-tin; PBE & SCAN) | * 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) | * Reduced volume vs pressure (all layers; diamond & β-tin; PBE & SCAN) | ||
Revision as of 12:13, 10 August 2021
Contents
Active
Silicon Nanomembrane Transition Project
Figures To Make
- KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN)
- Center at Fermi energy, window +/- 5 eV
- PDFs (all layers; diamond & β-tin; PBE & SCAN)
- r = [1.5 - 6.0 Å]
- 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)
Structures To Optimize
- 1-ML diamond (PBE)
