Details

Autor(en) / Beteiligte

• Cavignac, Théo
• Jobic, Stéphane
• Latouche, Camille

Titel

Modeling Luminescence Spectrum of BaZrO3:Ti Including Vibronic Coupling from First Principles Calculations

Ist Teil von

• Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7714-7721

Ort / Verlag

Washington: American Chemical Society

Erscheinungsjahr

2022

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.