Modeling Luminescence Spectrum of BaZrO3:Ti Including Vibronic Coupling from First Principles Calculations Article Swipe
Théo Cavignac
,
Stéphane Jobic
,
Camille Latouche
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.2c00949
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.2c00949
Herein, we present a methodology based on constrained density functional theory and vibrational mode computations to simulate and interpret the luminescence spectra of periodic solids. A multi-dimension harmonic model is used to combine electronic and vibrational contributions into an overall vibrationally resolved emission spectrum. We applied it to Ti-doped BaZrO3 to accurately reproduce its blue luminescence and unambiguously assign the observed luminescence to a Ti3+ + O- → Ti4+ + O2- charge transfer.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jctc.2c00949
- OA Status
- green
- Cited By
- 5
- References
- 37
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4308574326
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Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4308574326Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.jctc.2c00949Digital Object Identifier
- Title
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Modeling Luminescence Spectrum of BaZrO3:Ti Including Vibronic Coupling from First Principles CalculationsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2022Year of publication
- Publication date
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2022-11-08Full publication date if available
- Authors
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Théo Cavignac, Stéphane Jobic, Camille LatoucheList of authors in order
- Landing page
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https://doi.org/10.1021/acs.jctc.2c00949Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
- OA URL
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https://hal.science/hal-03872014Direct OA link when available
- Concepts
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Luminescence, Vibronic coupling, Vibronic spectroscopy, Coupling (piping), Spectrum (functional analysis), Materials science, Atomic physics, Molecular physics, Chemical physics, Physics, Computational chemistry, Chemistry, Optoelectronics, Quantum mechanics, Excited state, MetallurgyTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
5Total citation count in OpenAlex
- Citations by year (recent)
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2024: 3, 2023: 2Per-year citation counts (last 5 years)
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37Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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