Lattice dynamics and Raman spectrum of BaZrO3 single crystals
TOULOUSE, Constance
Physics and Materials Science Research Unit
Materials Research and Technology Department
Physics and Materials Science Research Unit
Materials Research and Technology Department
AMOROSO, Danila
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Theoretical Materials Physics, Quantum Materials Center [Q-MAT]
CNR SPIN
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Theoretical Materials Physics, Quantum Materials Center [Q-MAT]
CNR SPIN
XIN, Cong
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Materials Research and Technology Department
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Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Materials Research and Technology Department
TOULOUSE, Constance
Physics and Materials Science Research Unit
Materials Research and Technology Department
Physics and Materials Science Research Unit
Materials Research and Technology Department
AMOROSO, Danila
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Theoretical Materials Physics, Quantum Materials Center [Q-MAT]
CNR SPIN
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Theoretical Materials Physics, Quantum Materials Center [Q-MAT]
CNR SPIN
XIN, Cong
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Materials Research and Technology Department
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Materials Research and Technology Department
VEBER, Philippe
iLM - Luminescence [iLM - LUMINESCENCE]
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
iLM - Luminescence [iLM - LUMINESCENCE]
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
GHOSEZ, Philippe
Université de Liège
Theoretical Materials Physics, Quantum Materials Center [Q-MAT]
< Reduce
Université de Liège
Theoretical Materials Physics, Quantum Materials Center [Q-MAT]
Language
en
Article de revue
This item was published in
Physical Review B: Condensed Matter and Materials Physics (1998-2015). 2019-10, vol. 100, n° 13, p. 134102 (8 p.)
American Physical Society
English Abstract
BaZrO3 is a perovskite that remains in the simple cubic phase at all temperatures, hence with no first-order Raman-active phonon mode allowed by symmetry. Yet, it exhibits an intense Raman spectrum with sharp and well-defined ...Read more >
BaZrO3 is a perovskite that remains in the simple cubic phase at all temperatures, hence with no first-order Raman-active phonon mode allowed by symmetry. Yet, it exhibits an intense Raman spectrum with sharp and well-defined features. Here, we report the evolution of the Raman spectrum of BaZrO3 single crystals in a broad temperature range (4–1200 K) and discuss its origin with the support of detailed first-principle calculations of the lattice dynamics. Phonon calculations are performed not only for the cubic phase of BaZrO3, but also for the low-symmetry phases with octahedra tilts that have been suspected to exist at the nanoscale. We show that the Raman spectrum shows no direct evidence for these nanodomains, but can instead be explained by classical second-order Raman scattering. We provide an assignment of the dominant features to phonon mode combinations. In particular, we show that the high frequency range of the spectrum is dominated by overtones and shows an image of the phonon density of states corresponding to the stretching modes of the oxygen octahedra.Read less <
Origin
Hal imported