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Cavignac, T., Jobic, S. & Latouche, C. (2022) Modeling Luminescence Spectrum of BaZrO3:Ti Including Vibronic Coupling from First Principles Calculations br. Journal of chemical theory and computation, 
Added by: Richard Baschera (2022-11-25 13:05:49)   Last edited by: Richard Baschera (2022-11-25 13:06:38)
Type de référence: Article
DOI: 10.1021/acs.jctc.2c00949
Numéro d'identification (ISBN etc.): 1549-9618
Clé BibTeX: Cavignac2022a
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Catégories: MIOPS
Créateurs: Cavignac, Jobic, Latouche
Collection: Journal of chemical theory and computation
Consultations : 1/212
Indice de consultation : 8%
Indice de popularité : 2%
Résumé     
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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