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Density Functional ...
Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core-Shell InAlN Nanorods
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- Machado Filho, Manoel Alves (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten,Machadornos LTDA Cursos Mentoria & Consultoria, Brazil
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- Farmer, William (author)
- Arizona State Univ, AZ 85287 USA
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- Hsiao, Ching-Lien (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- dos Santos, Renato Batista (author)
- Inst Fed Educ Ciencia & Tecnol Baiano, Brazil
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- Hultman, Lars (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Birch, Jens (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Ankit, Kumar (author)
- Arizona State Univ, AZ 85287 USA
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- Gueorguiev, Gueorgui Kostov (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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(creator_code:org_t)
- 2024
- 2024
- English.
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In: Crystal Growth & Design. - : AMER CHEMICAL SOC. - 1528-7483 .- 1528-7505.
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- The self-induced formation of core-shell InAlN nanorods (NRs) is addressed at the mesoscopic scale by density functional theory (DFT)-resulting parameters to develop phase field modeling (PFM). Accounting for the structural, bonding, and electronic features of immiscible semiconductor systems at the nanometer scale, we advance DFT-based procedures for computation of the parameters necessary for PFM simulation runs, namely, interfacial energies and diffusion coefficients. The developed DFT procedures conform to experimental self-induced InAlN NRs' concerning phase-separation, core/shell interface, morphology, and composition. Finally, we infer the prospects for the transferability of the coupled DFT-PFM simulation approach to a wider range of nanostructured semiconductor materials.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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