Stability of the tetragonal phase of BaZrO3 under high pressure
TOULOUSE, Constance
Université du Luxembourg = University of Luxembourg = Universität Luxemburg [uni.lu]
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Université du Luxembourg = University of Luxembourg = Universität Luxemburg [uni.lu]
TOULOUSE, Constance
Université du Luxembourg = University of Luxembourg = Universität Luxemburg [uni.lu]
Université du Luxembourg = University of Luxembourg = Universität Luxemburg [uni.lu]
VEBER, Philippe
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
iLM - Luminescence [iLM - LUMINESCENCE]
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Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
iLM - Luminescence [iLM - LUMINESCENCE]
Language
en
Article de revue
This item was published in
Physical Review B. 2022-08, vol. 106, n° 6, p. 064105
American Physical Society
English Abstract
In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal ...Read more >
In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at 10 GPa and find no evidence for any other phase transition up to 45 GPa, the highest pressures investigated, at variance with past reports. We re-investigate phase stability with density functional theory considering not only the known tetragonal (I4/mcm) phase but also other potential antiferrodistortive candidates. This shows that the tetragonal phase becomes progressively more stable upon increasing pressure as compared to phases with more complex tilt systems. The possibility for a second transition to another tilted phase at higher pressures, and in particular to the very common orthorhombic Pnma structure, is therefore ruled out.Read less <
Origin
Hal imported