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Tutorial: graphene on h-BN — Giovannetti 2007 reproduced (SOF-8064) - #413

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@VsevolodX VsevolodX commented Oct 3, 2026 •

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Rewrites the graphene-on-h-BN tutorials to Giovannetti et al., Phys. Rev. B 76, 073103 (2007)
as written: the paper's cell (four-layer AA' h-BN, a = 2.445 Å), its three stackings, its distance
scan, and its Figs. 2–4 beside the notebook's own results.

SOF-8064. Notebook side: mat3ra/api-examples#381.

  • Structure page: the build as the notebook does it — standata bulk h-BN and graphene strained to
    2.445 Å, the h-BN layer spacing set to 3.24 Å, the upper layer translated so the stacking is AA',
    the four-layer slab, one interface per stacking × distance with the registry shift; parameter cell
    quoted verbatim; manuscript block now Giovannetti.
  • Simulation page: ten sections as the merged sibling; §4 quotes the two parameter cells
    verbatim and lists every setting against the paper's; §6 carries the paper's numbers (equilibrium
    distances, gaps, h-BN gap, effective mass, energy ordering) with a measured column filled from the
    run; Giovannetti Figs. 1, 2 and 4 in the introduction; Troubleshooting is the single
    material-not-found entry.
  • @Giovannetti2007 in references.bib; nav lines in both mkdocs files; the "Coming Soon" entries in
    overview.md and index-guide.md link to the page.

mkdocs build is clean on both sites for the touched pages. Known stale items: the structure page's
"notebook setup" screenshot shows the previous parameter cell, and overview.md still uses the old
thumbnail (Jung's figure).

🤖 Generated with Claude Code

VsevolodX and others added 4 commits October 2, 2026 17:10
…iovannetti 2007 bib; nav lines

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
…graphene on h-BN

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
… drop the Jung figure

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
… names shown once, Coming Soon links

Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
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VsevolodX and others added 9 commits October 5, 2026 15:56
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
… one Troubleshooting entry, no cluster talk

Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…he results

Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…can, Figs. 2–4

Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
@VsevolodX VsevolodX changed the title Tutorial: graphene on h-BN stacking energy and band gap simulation (SOF-8064) Tutorial: graphene on h-BN — Giovannetti 2007 reproduced (SOF-8064) Oct 8, 2026
VsevolodX and others added 4 commits October 7, 2026 20:50
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…et by uncommenting

Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
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