Stability of the tetragonal phase of BaZrO3 under high pressure

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 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.

References in corpus (5)

• Double crystallographic groups and their representations on the Bilbao Crystallographic Server
• The Effect of Symmetry Lowering on the Dielectric Response of $BaZr{O}_3$
• Rules and mechanisms governing octahedral tilts in perovskites under pressure
• First-principles study of PbTiO${}_3$ under uniaxial strains and stresses
• Pressure-dependent structure of BaZrO${}_3$ crystals as determined by Raman Spectroscopy

Cited by in corpus (3)

• Understanding correlations in BaZrO3:Structure and dynamics on the nano-scale
• Untangling the Raman spectrum of cubic and tetragonal BaZrO${}_3$
• Effects of the antiferrodistortive instability on the structural behavior of BaZrO${}_3$ by atomistic simulations