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Stability of the tetragonal phase of BaZrO3 under high pressure

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-totetragonal transition at 10GPa and find no evidence for any other phase transition up to 45GPa, the highest pressures investigated, at variance with past reports. We reinvestigate 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.

Constance Toulouse, Danila Amoroso, Robert Oliva, Cong Xin, Pierre Bouvier, Pierre Fertey, Philippe Veber, Mario Maglione, Philippe Ghosez, Jens Kreisel and Mael Guennou

Physical Review B 106, 064105 (2022)

DOI : 10.1103/PhysRevB.106.064105

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