Stability of the tetragonal phase of BaZrO3 under high pressure

التفاصيل البيبلوغرافية
العنوان: Stability of the tetragonal phase of BaZrO3 under high pressure
المؤلفون: Toulouse, Constance, Amoroso, Danila, Oliva, Robert, Xin, Cong, Bouvier, Pierre, Fertey, Pierre, Veber, Philippe, Maglione, Mario, Ghosez, Philippe, Kreisel, Jens, Guennou, Mael
المصدر: Physical Review B, 106, 064105, 2022
سنة النشر: 2022
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: 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.
نوع الوثيقة: Working Paper
DOI: 10.1103/PhysRevB.106.064105
URL الوصول: http://arxiv.org/abs/2205.06594
رقم الأكسشن: edsarx.2205.06594
قاعدة البيانات: arXiv
الوصف
DOI:10.1103/PhysRevB.106.064105