SOF-8014: tutorial for twisted MoS2 bilayer band structure

[VsevolodX]

SOF-8014 — tutorial: band structure of twisted MoS2 bilayers

Companion to mat3ra/api-examples#358, which adds the notebooks this page describes.

Reproduces the electronic-structure result of Liu et al., Evolution of interlayer coupling in
twisted molybdenum disulfide bilayers, Nat. Commun. 5, 4966 (2014) —
10.1038/ncomms5966: the indirect gap of a MoS2 bilayer is set
by the interlayer distance, while the K-valley direct gap barely moves.

Contents

• the manuscript's result, and that Kohn-Sham gaps are not the photoluminescence peaks it also
  reports
• the prerequisite structure-creation tutorial, which builds and names the materials
• the structures computed, and that the interlayer distances are inputs taken from Table S1 rather
  than relaxed here
• which stacking registry a 0° or 60° build produces, since the builder has no registry parameter
• computational settings and where they differ from the manuscript's
• results: gaps against twist angle, on the manuscript's own axes

Where it differs from the manuscript

The manuscript used LDA with norm-conserving pseudopotentials. The platform carries none for Mo or S
under LDA, so the tutorial uses the ultrasoft GBRV set at the same functional — keeping LDA matters,
since it is what binds this bilayer. Absolute gaps land ~0.2 eV low as a result; differences between
structures computed with identical settings are much less affected, and the page says so.

Verified

• measured on two structures differing only in interlayer distance: indirect gaps 1.098 eV at 6.1 Å
  and 1.297 eV at 6.5 Å, a +0.199 eV shift against the manuscript's +0.20 eV, with the
  K-valley gap moving 0.012 eV
• every relative link, the image, the jupyterlite_embed target and the @Liu2014 citation resolve
• registered in both mkdocs.yml and mkdocs-guide.yml, matching the sibling simulation tutorial;
  both parse

Not rendered locally — mkdocs is not installed in this worktree, so the build is unverified beyond
the checks above.

🤖 Generated with Claude Code

[netlify]

✅ Deploy Preview for mat3ra-documentation ready!

Name	Link
🔨 Latest commit	839b239
🔍 Latest deploy log	https://app.netlify.com/projects/mat3ra-documentation/deploys/6a850761fc30270008ed53a3
😎 Deploy Preview	https://deploy-preview-396--mat3ra-documentation.netlify.app
📱 Preview on mobile	Toggle QR Code... Use your smartphone camera to open QR code link.

---

To edit notification comments on pull requests, go to your Netlify project configuration.