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# Specific Materials Examples | ||
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This document contains links to the tutorials that demonstrate how to reproduce material structures from published scientific manuscripts. Each entry lists the tutorial name and the corresponding manuscript reference. | ||
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--- | ||
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## 1. Single-Material Structures | ||
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### 1.1. 2D Structures | ||
#### 1.1.1. [SrTiO3 Slab](slab-strontium-titanate.md) R. I. Eglitis and David Vanderbilt | ||
"First-principles calculations of atomic and electronic structure of SrTiO3 (001) and (011) surfaces" | ||
Phys. Rev. B 77, 195408 (2008) | ||
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[DOI: 10.1103/PhysRevB.77.195408](https://doi.org/10.1103/PhysRevB.77.195408){:target='_blank'} [@Eglitis2008; @Mukhopadhyay2006] | ||
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 | ||
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### 1.2. 0D Structures | ||
#### 1.2.1. [Gold Nanoclusters](nanocluster-gold.md) | ||
**A. H. Larsen, J. Kleis, K. S. Thygesen, J. K. Nørskov, and K. W. Jacobsen**, | ||
"Electronic shell structure and chemisorption on gold nanoparticles", | ||
*Phys. Rev. B 84, 245429 (2011)*, | ||
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[DOI: 10.1103/PhysRevB.84.245429](https://doi.org/10.1103/PhysRevB.84.245429){:target='_blank'}. [@Larsen2011] | ||
 | ||
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--- | ||
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## 2. Multi-Material Structures | ||
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### 2.1. Interfaces | ||
#### 2.1.1. [Interface between Graphene and h-BN](interface-2d-2d-graphene-boron-nitride.md) | ||
**Jeil Jung, Ashley M. DaSilva, Allan H. MacDonald & Shaffique Adam** | ||
"Origin of the band gap in graphene on hexagonal boron nitride" | ||
Nature Communications, 2015 | ||
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[DOI: 10.1038/ncomms7308](https://doi.org/10.1038/ncomms7308){:target='_blank'} | ||
 | ||
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#### 2.1.2. [Interface between Graphene and SiO2 (alpha-quartz)](interface-2d-3d-graphene-silicon-dioxide.md) | ||
**Yong-Ju Kang, Joongoo Kang, and K. J. Chang** | ||
"Electronic structure of graphene and doping effect on SiO2" | ||
Physical Review B, 2008 | ||
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[DOI: 10.1103/PhysRevB.78.115404](https://doi.org/10.1103/PhysRevB.78.115404){:target='_blank'} | ||
") | ||
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#### 2.1.3. [Interface between Copper and SiO2 (Cristobalite)](interface-3d-3d-copper-silicon-dioxide.md) | ||
**Shan, T.-R., Devine, B. D., Phillpot, S. R., & Sinnott, S. B.** | ||
"Molecular dynamics study of the adhesion of Cu/SiO2interfaces using a variable-charge interatomic potential." | ||
Physical Review B, 83(11). | ||
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[DOI: 10.1103/PhysRevB.83.115327](https://doi.org/10.1103/PhysRevB.83.115327){:target='_blank'} [@Shan2011]. | ||
 | ||
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#### 2.1.4. [High-k Metal Gate Stack (Si/SiO2/HfO2/TiN)](heterostructure-silicon-silicon-dioxide-hafnium-dioxide-titanium-nitride.md) | ||
QuantumATK tutorial: [High-k Metal Gate Stack Builder](https://docs.quantumatk.com/tutorials/hkmg_builder/hkmg_builder.html) [@Muller1999; @Robertson2006] | ||
 | ||
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### 2.2. Twisted Interfaces | ||
#### 2.2.1. [Twisted Bilayer h-BN nanoribbons](interface-bilayer-twisted-nanoribbons-boron-nitride.md) | ||
**Lede Xian, Dante M. Kennes, Nicolas Tancogne-Dejean, Massimo Altarelli, and Angel Rubio**, | ||
"Multiflat Bands and Strong Correlations in Twisted Bilayer Boron Nitride: Doping-Induced Correlated Insulator and Superconductor" Phys. Rev. Lett. 125, 086402, 20 August 2020 | ||
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[DOI: 10.1021/acs.nanolett.9b00986](https://doi.org/10.1021/acs.nanolett.9b00986){:target='_blank'} [@Xian2020] | ||
 | ||
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#### 2.2.2. [Twisted Bilayer MoS2 commensurate lattices](interface-bilayer-twisted-commensurate-lattices-molybdenum-disulfide.md) | ||
**Kaihui Liu, Liming Zhang, Ting Cao, Chenhao Jin, Diana Qiu, Qin Zhou, Alex Zettl, Peidong Yang, Steve G. Louie & Feng Wang**, | ||
"Evolution of interlayer coupling in twisted molybdenum disulfide bilayers" Nature Communications volume 5, Article number: 4966 (2014) | ||
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[DOI: 10.1038/ncomms5966](https://doi.org/10.1038/ncomms5966){:target='_blank'} [@Liu2014; @Zhang2016; @Cao2018] | ||
 | ||
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--- | ||
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## 3. Defects | ||
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### 3.1. Point Defects | ||
#### 3.1.1. [Substitutional Point Defects in Graphene](defect-point-substitution-graphene.md) | ||
**Yoshitaka Fujimoto and Susumu Saito** | ||
"Formation, stabilities, and electronic properties of nitrogen defects in graphene" | ||
Physical Review B, 2011 | ||
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[DOI: 10.1103/PhysRevB.84.245446](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.245446){:target='_blank'} | ||
 | ||
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#### 3.1.2. [Vacancy-Substitution Pair Defects in GaN](defect-point-pair-gallium-nitride.md) | ||
**Giacomo Miceli, Alfredo Pasquarello**, | ||
"Self-compensation due to point defects in Mg-doped GaN", Physical Review B, 2016. | ||
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[DOI: 10.1103/PhysRevB.93.165207](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.165207){:target='_blank'}. [@Miceli2016] | ||
 | ||
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#### 3.1.3. [Vacancy Point Defect in h-BN](defect-point-vacancy-boron-nitride.md) | ||
**Fabian Bertoldo, Sajid Ali, Simone Manti & Kristian S. Thygesen** | ||
"Quantum point defects in 2D materials – the QPOD database" | ||
Nature, 2022 | ||
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[DOI: 10.1038/s41524-022-00730-w](https://doi.org/10.1038/s41524-022-00730-w){:target='_blank'} | ||
 | ||
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#### 3.1.4. [Interstitial Point Defect in SnO](defect-point-interstitial-tin-oxide.md) | ||
A. Togo, F. Oba, and I. Tanaka | ||
"First-principles calculations of native defects in tin monoxide" | ||
Physical Review B 74, 195128 (2006) | ||
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[DOI: 10.1103/PhysRevB.74.195128](https://doi.org/10.1103/PhysRevB.74.195128){:target='_blank'}. [@Togo2006; @Wang2014; @Na-Phattalung2006] | ||
 | ||
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### 3.2. Surface Defects | ||
#### 3.2.1. [Island Surface Defect Formation in TiN](defect-surface-island-titanium-nitride.md) | ||
**D. G. Sangiovanni, A. B. Mei, D. Edström, L. Hultman, V. Chirita, I. Petrov, and J. E. Greene**, | ||
"Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands", Physical Review B, 2018. | ||
[DOI: 10.1103/PhysRevB.97.035406](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.035406){:target='_blank'}. [@Sangiovanni2018] | ||
 | ||
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#### 3.2.2. [Step Surface Defect on Pt(111)](defect-surface-step-platinum.md) | ||
Šljivančanin, Ž., & Hammer, B., "Oxygen dissociation at close-packed Pt terraces, Pt steps, and Ag-covered Pt steps studied with density functional theory." Surface Science, 515(1), 235–244. | ||
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[DOI: 10.1016/s0039-6028(02)01908-8](https://doi.org/10.1016/s0039-6028(02)01908-8){:target='_blank'}. [@Sljivancanin2002] | ||
 | ||
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#### 3.2.3. [Adatom Surface Defects on Graphene](defect-surface-adatom-graphene.md) | ||
**Kevin T. Chan, J. B. Neaton, and Marvin L. Cohen** | ||
"First-principles study of metal adatom adsorption on graphene" | ||
Phys. Rev. B, 2008 | ||
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[DOI: 10.1103/PhysRevB.77.235430](https://doi.org/10.1103/PhysRevB.77.235430){:target='_blank'} | ||
 | ||
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### 3.3. Planar Defects | ||
#### 3.3.1. [Grain Boundary in FCC Metals (Copper)](defect-planar-grain-boundary-3d-fcc-metals-copper.md) | ||
Timofey Frolov, David L. Olmsted, Mark Asta & Yuri Mishin, "Structural phase transformations in metallic grain boundaries", Nature Communications, volume 4, Article number: 1899 (2013). | ||
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[DOI: 10.1038/ncomms2919](https://www.nature.com/articles/ncomms2919){:target='_blank'}. [@Frolov2013] | ||
 | ||
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#### 3.3.2. [Grain Boundary (2D) in h-BN](defect-planar-grain-boundary-2d-boron-nitride.md) | ||
**Qiucheng Li, et al.** | ||
"Grain Boundary Structures and Electronic Properties of Hexagonal Boron Nitride on Cu(111)" | ||
ACS Nano, 2015 | ||
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[DOI: 10.1021/acs.nanolett.5b01852](https://doi.org/10.1021/acs.nanolett.5b01852){:target='_blank'} | ||
 | ||
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--- | ||
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## 4. Passivation | ||
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### 4.1. Edge Passivation | ||
#### 4.1.1. [H-Passivated Silicon Nanowire](passivation-edge-nanowire-silicon.md) | ||
B. Aradi, L. E. Ramos, P. Deák, Th. Köhler, F. Bechstedt, R. Q. Zhang, and Th. Frauenheim, | ||
"Theoretical study of the chemical gap tuning in silicon nanowires" | ||
Phys. Rev. B 76, 035305 (2007) | ||
DOI: [10.1103/PhysRevB.76.035305](https://doi.org/10.1103/PhysRevB.76.035305){:target='_blank'} [@Aradi2007] | ||
 | ||
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### 4.2. Surface Passivation | ||
#### 4.2.1. [H-Passivated Silicon (100) Surface](passivation-surface-silicon.md) | ||
Hansen, U., & Vogl, P. | ||
"Hydrogen passivation of silicon surfaces: A classical molecular-dynamics study." | ||
Physical Review B, 57(20), 13295–13304. (1998) | ||
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[DOI: 10.1103/PhysRevB.57.13295](https://doi.org/10.1103/PhysRevB.57.13295){:target='_blank'}. [@Hansen1998; @Northrup1991; @Boland1990] | ||
") | ||
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--- | ||
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## 5. Perturbations | ||
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### 5.1. Ripples | ||
#### 5.1.1. [Ripple perturbation of a Graphene sheet](perturbation-ripples-graphene.md) | ||
Thompson-Flagg, R. C., Moura, M. J. B., & Marder, M. | ||
"Rippling of graphene" | ||
EPL (Europhysics Letters), 85(4), 46002 (2009) | ||
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[DOI: 10.1209/0295-5075/85/46002](https://doi.org/10.1209/0295-5075/85/46002){:target='_blank'}. [@ThompsonFlagg2009; @Fasolino2007; @Openov2010] | ||
 | ||
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--- | ||
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## 6. Other | ||
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### 6.1. Interface Optimization | ||
#### 6.1.1. [Gr/Ni(111) Interface Optimization](optimization-interface-film-xy-position-graphene-nickel.md) | ||
Arjun Dahal, Matthias Batzill | ||
"Graphene–nickel interfaces: a review" | ||
Nanoscale, 6(5), 2548. (2014) | ||
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[DOI: 10.1039/c3nr05279f](https://doi.org/10.1039/c3nr05279f){:target='_blank'}. [@Dahal2014; @Gamo1997; @Bertoni2004] | ||
") | ||
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#### 6.1.2. [Pt Adatoms Island on MoS2](defect-point-adatom-island-molybdenum-disulfide-platinum.md) | ||
Saidi, W. A. | ||
"Density Functional Theory Study of Nucleation and Growth of Pt Nanoparticles on MoS2(001) Surface" | ||
Crystal Growth & Design, 15(2), 642–652. (2015) | ||
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[DOI: 10.1021/cg5013395](https://doi.org/10.1021/cg5013395){:target='_blank'}. [@Saidi2015; @Jiao2016; @Fichthorn2000; @Neugebauer1993; @Hortamani2007] |
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