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Modeling Luminescence Spectrum of BaZrO3:Ti Including Vibronic Coupling from First Principles Calculations
Théo Cavignac1, Stéphane Jobic1, Camille Latouche1
1Nantes Université, CNRS, Institut des Matériaux de Nantes Jean Rouxel, IMN, F-44000Nantes, France.
Abstract:
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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