TOULOUSE, Constance; AMOROSO, Danila; XIN, Cong; VEBER, Philippe; HATNEAN, Monica Ciomaga; BALAKRISHNAN, Geetha; MAGLIONE, Mario; GHOSEZ, Philippe; KREISEL, Jens; GUENNOU, Mael

doi:10.1103/PhysRevB.100.134102

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TOULOUSE, Constance
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

XIN, Cong
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Materials Research and Technology Department

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Physical Review B: Condensed Matter and Materials Physics (1998-2015). 2019-10, vol. 100, n° 13, p. 134102 (8 p.)

American Physical Society

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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.< Leer menos

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Lattice dynamics and Raman spectrum of BaZrO3 single crystals

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