Modeling Luminescence Spectrum of BaZrO 3 :Ti Including Vibronic Coupling from First Principles Calculations

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 vibrat...

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Veröffentlicht in:	Journal of chemical theory and computation 2022-12, Vol.18 (12), p.7714-7721
Hauptverfasser:	Cavignac, Théo, Jobic, Stéphane, Latouche, Camille
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed Matter Materials Science Physics
Online-Zugang:	Volltext
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