Stability of the tetragonal phase of BaZrO3 under high pressure.

Toulouse, C.; Amoroso, D.; Oliva, R.; Xin, C.; Bouvier, P.; Fertey, P.; Veber, P.; Maglione, M.; Ghosez, Philippe; Kreisel, J.; Guennou, M.

doi:10.1103/PhysRevB.106.064105

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Article (Scientific journals)

Stability of the tetragonal phase of BaZrO3 under high pressure.

Toulouse, C.; Amoroso, D.; Oliva, R. et al.

2022 • In Physical Review. B, Condensed Matter, 106, p. 064105

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10.1103/PhysRevB.106.064105

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Keywords :

tetragonal phase; BaZrO3; high pressure

Disciplines :

Physics

Author, co-author :

Toulouse, C.

Amoroso, D.

Oliva, R.

Xin, C.

Bouvier, P.

Fertey, P.

Veber, P.

Maglione, M.

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Kreisel, J.

Guennou, M.

Language :

English

Title :

Stability of the tetragonal phase of BaZrO3 under high pressure.

Publication date :

2022

Journal title :

Physical Review. B, Condensed Matter

ISSN :

0163-1829

eISSN :

1095-3795

Publisher :

American Physical Society, United States - Maryland

Volume :

106

Pages :

064105

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif

Funders :

Walloon region
F.R.S.-FNRS - Fonds de la Recherche Scientifique

Funding text :

The authors are grateful to M. Mezouar andW.A. Crichton (ESRF ID27) for in-house beamtime allocation and for their help during Neon gaz loading of the DACs. We acknowledge the SOLEIL facility for provision of synchrotron radiation under Proposal No. 20191842.This work was supported by the Innovative Training Networks (ITN) Marie Sklodowska-Curie Actions-European Joint Doctorate in Functional Material Research (EJDFunMat) (Project No. 641640). DFT-based calculations have been performed on the NIC4 and NIC5 clusters hosted at the University of Liège, within the “Consortium des Équipements de Calcul Intensif” (CÉCI), funded by F.R.SFNRS (Grant No. 2.5020.1) and by theWalloon Region (Grant No. 1117545). 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). D.A. is grateful to S. Picozzi (CNR-SPIN) and to M. Verstraete and B. Dupé (ULiege) for the time allowed to work on the writing of this paper.

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See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.106.064105 for more detail on the DFT calculations and XRD structure refinement.