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Lattice dynamics and Raman spectrum of BaZrO3 single crystals
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Toulouse, Constance, Amoroso, Danila, Xin, Cong, Veber, Philippe, Hatnean, Monica Ciomaga, Balakrishnan, Geetha, Maglione, Mario, Ghosez, Philippe, Kreisel, Jens and Guennou, Mael (2019) Lattice dynamics and Raman spectrum of BaZrO3 single crystals. Physical Review B, 100 (13). 134102 . doi:10.1103/PhysRevB.100.134102 ISSN 2469-9950.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.100.134102
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.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QC Physics | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||
Journal or Publication Title: | Physical Review B | ||||||||
Publisher: | American Physical Society | ||||||||
ISSN: | 2469-9950 | ||||||||
Official Date: | 1 October 2019 | ||||||||
Dates: |
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Volume: | 100 | ||||||||
Number: | 13 | ||||||||
Article Number: | 134102 | ||||||||
DOI: | 10.1103/PhysRevB.100.134102 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Copyright Holders: | ©2019 American Physical Society | ||||||||
Date of first compliant deposit: | 7 October 2019 | ||||||||
Date of first compliant Open Access: | 7 October 2019 | ||||||||
Funder: | EPSRC | ||||||||
Grant number: | EP/M028771/1 |
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