diff --git a/lang/en/docs/index-guide.md b/lang/en/docs/index-guide.md index be5222ea..0a59279f 100644 --- a/lang/en/docs/index-guide.md +++ b/lang/en/docs/index-guide.md @@ -27,36 +27,34 @@ Designing and constructing [material structures]({{ reference_url }}/materials/o | Interface (JupyterLite) | Construct a minimal-strain interface via the ZSL algorithm | [Link](tutorials/materials/jupyterlite-zsl.md) | | VESTA via Remote Desktop| Visualize structures in VESTA through a remote desktop session | [Link](tutorials/materials/vesta-remote-desktop.md) | -### 1.2. Reproducing Published Structures - -Step-by-step recipes reproducing structures from the literature. The [full overview](tutorials/materials/specific/overview.md) page contains figures and additional context for each entry. - -| Structure Type | Material | Reference | Link | -|:--------------------------|:--------------------|:-------------------------|:-----| -| Substitutional defect | Graphene | Fujimoto et al. (2011) | [Link](tutorials/materials/specific/defect-point-substitution-graphene.md) | -| Substitutional defect (band structure) | Graphene | Fujimoto et al. (2011) | [Link](tutorials/materials/specific/defect-point-substitution-graphene-simulation.md) | -| Vacancy-substitution pair | GaN | Miceli et al. (2016) | [Link](tutorials/materials/specific/defect-point-pair-gallium-nitride.md) | -| Vacancy defect | h-BN | Bertoldo et al. (2022) | [Link](tutorials/materials/specific/defect-point-vacancy-boron-nitride.md) | -| Interstitial defect | SnO | Togo et al. (2006) | [Link](tutorials/materials/specific/defect-point-interstitial-tin-oxide.md) | -| Island surface defect | TiN | Sangiovanni et al. (2018)| [Link](tutorials/materials/specific/defect-surface-island-titanium-nitride.md) | -| Step surface defect | Pt(111) | Šljivančanin et al. (2002)| [Link](tutorials/materials/specific/defect-surface-step-platinum.md) | -| Adatom surface defects | Graphene | Chan et al. (2008) | [Link](tutorials/materials/specific/defect-surface-adatom-graphene.md) | -| Twisted bilayer | h-BN nanoribbons | Xian et al. (2019) | [Link](tutorials/materials/specific/interface-bilayer-twisted-nanoribbons-boron-nitride.md) | -| Twisted bilayer | MoS2 | Liu et al. (2014) | [Link](tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md) | -| Twisted bilayer (band structure) | MoS2 | Liu et al. (2014) | [Link](tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide-simulation.md) | -| 2D–2D interface | Graphene / h-BN | Jung et al. (2015) | [Link](tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md) | -| 3D–3D interface | Cu / SiO2 | Shan et al. (2011) | [Link](tutorials/materials/specific/interface-3d-3d-copper-silicon-dioxide.md) | -| 2D–3D interface | Graphene / SiO2 | Kang et al. (2008) | [Link](tutorials/materials/specific/interface-2d-3d-graphene-silicon-dioxide.md) | -| Interface optimization | Graphene / Ni(111) | Dahal et al. (2014) | [Link](tutorials/materials/specific/optimization-interface-film-xy-position-graphene-nickel.md) | -| Adatom island | Pt on MoS2 | Saidi et al. (2015) | [Link](tutorials/materials/specific/defect-point-adatom-island-molybdenum-disulfide-platinum.md) | -| H-passivated nanowire | Si | Aradi et al. (2007) | [Link](tutorials/materials/specific/passivation-edge-nanowire-silicon.md) | -| H-passivated surface | Si(100) | Hansen et al. (1998) | [Link](tutorials/materials/specific/passivation-surface-silicon.md) | -| Nanoclusters | Au | Larsen et al. (2011) | [Link](tutorials/materials/specific/nanocluster-gold.md) | -| Slab | SrTiO3 | Eglitis et al. (2008) | [Link](tutorials/materials/specific/slab-strontium-titanate.md) | -| High-k metal gate stack | Si/SiO2/HfO2/TiN | Muller et al. (1999) | [Link](tutorials/materials/specific/heterostructure-silicon-silicon-dioxide-hafnium-dioxide-titanium-nitride.md) | -| Ripple perturbation | Graphene | Thompson-Flagg et al. (2009) | [Link](tutorials/materials/specific/perturbation-ripples-graphene.md) | -| Grain boundary (3D) | Cu (FCC) | Frolov et al. (2013) | [Link](tutorials/materials/specific/defect-planar-grain-boundary-3d-fcc-metals-copper.md) | -| Grain boundary (2D) | h-BN | Li et al. (2015) | [Link](tutorials/materials/specific/defect-planar-grain-boundary-2d-boron-nitride.md) | +### 1.2. Reproducing Publications + +Step-by-step recipes reproducing published work, one row per publication: the structure each recipe builds, and the properties calculated from that structure. A Properties cell reading Coming Soon means no simulation tutorial exists yet. The [full overview](tutorials/materials/specific/overview.md) page contains figures and additional context for each entry. + +| Reference | Structure Type | Material | Properties | +|:----------------------------------|:--------------------------|:---------|:-----------| +| Fujimoto et al. (2011)[^1] | Substitutional defect | [Graphene](tutorials/materials/specific/defect-point-substitution-graphene.md) | [Band structure](tutorials/materials/specific/defect-point-substitution-graphene-simulation.md) | +| Miceli et al. (2016)[^2] | Vacancy-substitution pair | [GaN](tutorials/materials/specific/defect-point-pair-gallium-nitride.md) | Defect formation energies (Coming Soon) | +| Bertoldo et al. (2022)[^3] | Vacancy defect | [h-BN](tutorials/materials/specific/defect-point-vacancy-boron-nitride.md) | Formation energies (Coming Soon) | +| Togo et al. (2006)[^4] | Interstitial defect | [SnO](tutorials/materials/specific/defect-point-interstitial-tin-oxide.md) | Formation energies, band structure (Coming Soon) | +| Sangiovanni et al. (2018)[^5] | Island surface defect | [TiN](tutorials/materials/specific/defect-surface-island-titanium-nitride.md) | Island formation energy (Coming Soon) | +| Šljivančanin et al. (2002)[^6] | Step surface defect | [Pt(111)](tutorials/materials/specific/defect-surface-step-platinum.md) | Energy of dissociation (Coming Soon) | +| Chan et al. (2008)[^7] | Adatom surface defects | [Graphene](tutorials/materials/specific/defect-surface-adatom-graphene.md) | Adsorption energy, density of states, diffusion barriers (Coming Soon) | +| Xian et al. (2019)[^8] | Twisted bilayer | [h-BN nanoribbons](tutorials/materials/specific/interface-bilayer-twisted-nanoribbons-boron-nitride.md) | Band structure, total energies versus twist angle (Coming Soon) | +| Liu et al. (2014)[^9] | Twisted bilayer | [MoS2](tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md) | [Band structure](tutorials/materials/specific/interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide-simulation.md) | +| Jung et al. (2015)[^10] | 2D–2D interface | [Graphene / h-BN](tutorials/materials/specific/interface-2d-2d-graphene-boron-nitride.md) | Band structure, total energies (Coming Soon) | +| Shan et al. (2011)[^11] | 3D–3D interface | [Cu / SiO2](tutorials/materials/specific/interface-3d-3d-copper-silicon-dioxide.md) | Band structure (Coming Soon) | +| Kang et al. (2008)[^12] | 2D–3D interface | [Graphene / SiO2](tutorials/materials/specific/interface-2d-3d-graphene-silicon-dioxide.md) | Band structure (Coming Soon) | +| Dahal et al. (2014)[^13] | Interface optimization | [Graphene / Ni(111)](tutorials/materials/specific/optimization-interface-film-xy-position-graphene-nickel.md) | Total energies versus lateral shift, band structure (Coming Soon) | +| Saidi et al. (2015)[^14] | Adatom island | [Pt on MoS2](tutorials/materials/specific/defect-point-adatom-island-molybdenum-disulfide-platinum.md) | Binding energy per Pt atom, density of states (Coming Soon) | +| Aradi et al. (2007)[^15] | H-passivated nanowire | [Si](tutorials/materials/specific/passivation-edge-nanowire-silicon.md) | Band gap, density of states, formation energy (Coming Soon) | +| Hansen et al. (1998)[^16] | H-passivated surface | [Si(100)](tutorials/materials/specific/passivation-surface-silicon.md) | Diffusion, reaction and desorption barriers (Coming Soon) | +| Larsen et al. (2011)[^17] | Nanoclusters | [Au](tutorials/materials/specific/nanocluster-gold.md) | Total energy per atom, density of states (Coming Soon) | +| Eglitis et al. (2008)[^18] | Slab | [SrTiO3](tutorials/materials/specific/slab-strontium-titanate.md) | Surface energy (Coming Soon) | +| Muller et al. (1999)[^19] | High-k metal gate stack | [Si/SiO2/HfO2/TiN](tutorials/materials/specific/heterostructure-silicon-silicon-dioxide-hafnium-dioxide-titanium-nitride.md) | Band structure, valence band offset (Coming Soon) | +| Thompson-Flagg et al. (2009)[^20] | Ripple perturbation | [Graphene](tutorials/materials/specific/perturbation-ripples-graphene.md) | Coming Soon | +| Frolov et al. (2013)[^21] | Grain boundary (3D) | [Cu (FCC)](tutorials/materials/specific/defect-planar-grain-boundary-3d-fcc-metals-copper.md) | Defect energy per atom (Coming Soon) | +| Li et al. (2015)[^22] | Grain boundary (2D) | [h-BN](tutorials/materials/specific/defect-planar-grain-boundary-2d-boron-nitride.md) | Band gap, local density of states (Coming Soon) | [^1]: Fujimoto et al., Phys. Rev. B 84, 245446 (2011). [DOI](https://doi.org/10.1103/PhysRevB.84.245446){:target='_blank'} [^2]: Miceli et al., Phys. Rev. B 93, 165207 (2016). [DOI](https://doi.org/10.1103/PhysRevB.93.165207){:target='_blank'} diff --git a/mkdocs-guide.yml b/mkdocs-guide.yml index ea40f040..31c6c13c 100644 --- a/mkdocs-guide.yml +++ b/mkdocs-guide.yml @@ -190,7 +190,7 @@ nav: - Interface, quick setup (3D Editor): tutorials/materials/slabs-interface.md - Interface, minimal strain (JupyterLite): tutorials/materials/jupyterlite-zsl.md - VESTA via Remote Desktop: tutorials/materials/vesta-remote-desktop.md - - 1.2. Reproducing Published Structures: + - 1.2. Reproducing Publications: - Overview: tutorials/materials/specific/overview.md - Substitutional Defects in Graphene: tutorials/materials/specific/defect-point-substitution-graphene.md - Substitutional Defects in Graphene (Band Structure): tutorials/materials/specific/defect-point-substitution-graphene-simulation.md