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2400cba
SOF-8064: name the seven Gr/h-BN interfaces and re-set the cell to th…
VsevolodX Oct 3, 2026
719f573
SOF-8064: shorter comment on the interface names
VsevolodX Oct 3, 2026
bad76e1
SOF-8064: simulation notebook — stacking energy and gap at K for the …
VsevolodX Oct 3, 2026
aed9235
SOF-8064: comparison cell — x-axis label and the pseudopotential offs…
VsevolodX Oct 3, 2026
4f3f498
SOF-8064: review — GBRV 40/200 Ry, full names, path steps in the reus…
VsevolodX Oct 3, 2026
42016fe
SOF-8064: two labels — direct gap along the path
VsevolodX Oct 3, 2026
15e3381
SOF-8064: gap tolerance relative — 15 % of the paper's value
VsevolodX Oct 5, 2026
a0e1e48
SOF-8064: comparison cell reports, it does not grade — the SnO shape
VsevolodX Oct 6, 2026
0558cfc
SOF-8064: queue D, one core — a four-atom cell needs seconds of QE
VsevolodX Oct 6, 2026
6e22d2a
SOF-8064: structure notebook — Giovannetti's cell: graphene on 4-laye…
VsevolodX Oct 8, 2026
102092b
SOF-8064: three default distances around the (c) minimum
VsevolodX Oct 8, 2026
3ab4aca
SOF-8064: simulation notebook — the paper's stackings × distances, te…
VsevolodX Oct 8, 2026
7ff17e5
SOF-8064: simulation notebook — E(d), gap(d), bands and DOS at the eq…
VsevolodX Oct 8, 2026
90a9ed9
SOF-8064: effective mass from the gapped-cone relation; 100 steps per…
VsevolodX Oct 8, 2026
2f6a178
SOF-8064: tetrahedra on the scf and nscf units only — pw_bands keeps …
VsevolodX Oct 8, 2026
ec83498
SOF-8064: review round 2 — eamp 0 (no external field), paper-style Fi…
VsevolodX Oct 8, 2026
bbd3e42
SOF-8064: one note on the stacking and distance lists — what the pape…
VsevolodX Oct 8, 2026
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Original file line number Diff line number Diff line change
Expand Up @@ -24,7 +24,7 @@
"| `P-0D-NRB` | Nanoribbon | *To be added* | — | — |\n",
"| `C-2D-HST` | Heterostack | [Si/SiO₂/HfO₂/TiN Heterostructure](heterostructure_silicon_silicon_dioxide_hafnium_dioxide_titanium_nitride.ipynb) | *To be added* | [[3]](#ref3) |\n",
"| `C-2D-INT-S` | Interface Simple | *To be added* | — | — |\n",
"| `C-2D-INT-Z` | Interface ZSL | [BN/Graphene 2D–2D Interface](interface_2d_2d_boron_nitride_graphene.ipynb) | *To be added* | [[4]](#ref4) |\n",
"| `C-2D-INT-Z` | Interface ZSL | [BN/Graphene 2D–2D Interface](interface_2d_2d_boron_nitride_graphene.ipynb) | [Gr/h-BN Stacking Energy and Band Gap](interface_2d_2d_boron_nitride_graphene_SIMULATION.ipynb) | [[4]](#ref4) |\n",
"| `C-2D-INT-Z` | Interface ZSL | [Graphene/SiO₂ 2D–3D Interface](interface_2d_3d_graphene_silicon_dioxide.ipynb) | *To be added* | [[5]](#ref5) |\n",
"| `C-2D-INT-Z` | Interface ZSL | [Cu/Cristobalite 3D–3D Interface](interface_3d_3d_copper_cristobalite.ipynb) | *To be added* | [[6]](#ref6) |\n",
"| `C-2D-INT-Z` | Interface ZSL | [Graphene/Ni Interface Film XY Position Optimization](optimization_interface_film_xy_position_graphene_nickel.ipynb) | [Gr/Ni(111) Registry and Work of Adhesion](optimization_interface_film_xy_position_graphene_nickel_SIMULATION.ipynb) | [[7]](#ref7) |\n",
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