Structural, Vibrational, and Elastic Properties of Yttrium Orthoaluminate Nanoperovskite at High Pressures

Abstract

[EN] The structural and vibrational properties of nanocrystalline yttrium orthoaluminate perovskite (YAlO3) under compression have been experimentally studied. Experimental results have been compared to ab initio simulations of. bulk YAlO3, in the framework of the density functional theory. Furthermore, they have been complemented with an ab initio study of its elastic properties at different pressures. Calculated total and partial phonon density of states have allowed us to understand the contribution of the different atoms and structural units, YO12 dodecahedra and AlO6 octahedra, to the vibrational modes. The calculated infrared-active modes and their pressure dependence are also reported. Finally, the pressure dependences of the, elastic constants and the mechanical stability of the perovskite structure have been analyzed in detail, showing that this phase is mechanically stable until 92 GPa. In fact, experimental results up to 30 GPa show no evidence of any phase transition. A previously proposed possible phase transition in YAlO3 above 80 GPa is also discussed.