Skip to Main content Skip to Navigation
Journal articles

Lattice dynamics and Raman spectrum of BaZrO3 single crystals

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 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.
Document type :
Journal articles
Complete list of metadatas

Cited literature [52 references]  Display  Hide  Download

https://hal-univ-lyon1.archives-ouvertes.fr/hal-02367817
Contributor : Armelle Vidal <>
Submitted on : Wednesday, September 30, 2020 - 1:59:37 PM
Last modification on : Thursday, October 22, 2020 - 11:55:26 AM

File

2019-144.pdf
Publisher files allowed on an open archive

Identifiers

Collections

Citation

Constance Toulouse, Danila Amoroso, Cong Xin, Philippe Veber, Monica Ciomaga Hatnean, et al.. Lattice dynamics and Raman spectrum of BaZrO3 single crystals. Physical Review B: Condensed Matter and Materials Physics, American Physical Society, 2019, 100 (13), 134102 (8 p.). ⟨10.1103/PhysRevB.100.134102⟩. ⟨hal-02367817⟩

Share

Metrics

Record views

84

Files downloads

7