%0 Journal Article %T Lattice dynamics and Raman spectrum of BaZrO3 single crystals %+ Physics and Materials Science Research Unit %+ Materials Research and Technology Department %+ Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB) %+ Theoretical Materials Physics, Quantum Materials Center (Q-MAT) %+ CNR SPIN %+ Luminescence (LUMINESCENCE) %+ University of Warwick [Coventry] %+ Université de Liège %A Toulouse, Constance %A Amoroso, Danila %A Xin, Cong %A Veber, Philippe %A Hatnean, Monica Ciomaga %A Balakrishnan, Geetha %A Maglione, Mario %A Ghosez, Philippe %A Kreisel, Jens %A Guennou, Mael %Z This work was supported by the Innovative Training Networks (ITN) Marie Sklodowska-Curie Actions-European Joint Doctorate in Functional Material Research (EJD-FunMat) (Project No. 641640). DFT-based calculations have been performed on the NIC4 cluster hosted at the University of Liège, within the ‘Consortium des Équipements de Calcul Intensif’ (CÉCI), funded by F.R.S-FNRS (Grant No. 2.5020.1) and by the Walloon Region. C.T., M.G., J.K. acknowledge financial support from the Fond National de Recherche Luxembourg through a PEARL Grant (No. FNR/P12/4853155/Kreisel). The work at the University of Warwick was supported by the EPSRC, UK (Grant No. EP/M028771/1). %< avec comité de lecture %Z 2019-144 (ICMCB) %@ 1098-0121 %J Physical Review B: Condensed Matter and Materials Physics (1998-2015) %I American Physical Society %V 100 %N 13 %P 134102 (8 p.) %8 2019-10 %D 2019 %Z 1907.02008 %R 10.1103/PhysRevB.100.134102 %Z Physics [physics] %Z Chemical Sciences %Z Engineering Sciences [physics]Journal articles %X 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. %G English %2 https://univ-lyon1.hal.science/hal-02367817/document %2 https://univ-lyon1.hal.science/hal-02367817/file/2019-144.pdf %L hal-02367817 %U https://univ-lyon1.hal.science/hal-02367817 %~ CNRS %~ UNIV-LYON1 %~ ICMCB %~ INC-CNRS %~ ILM %~ UDL %~ UNIV-LYON %~ TEST-HALCNRS %~ TEST2-HALCNRS