In this paper, we revisit the high pressure behavior of ${\mathrm{BaZrO}}_3$ 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 $10\mathrm{GPa}$ and find no evidence for any other phase transition up to $45\mathrm{GPa}$, 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.

中文翻译：

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BaZrO3四方相在高压下的稳定性

在本文中，我们重新审视了高压的行为${\mathrm{氧化钡}}_3$通过第一性原理计算、拉曼光谱和高压下的 X 射线衍射相结合。我们通过实验证实了立方到四方的转变$10帕$并且没有发现任何其他相变的证据$45帕$，调查的最高压力，与过去的报告不同。我们用密度泛函理论重新研究相稳定性，不仅考虑已知的四方 ($我4/米C米$) 阶段以及其他潜在的反铁扭曲候选者。这表明，与具有更复杂倾斜系统的相相比，随着压力的增加，四方相逐渐变得更加稳定。在更高压力下第二次过渡到另一个倾斜相的可能性，特别是到非常常见的斜方晶相$磷n米\mathrm{一个}$结构，因此被排除在外。