1. Structural, Vibrational, and Elastic Properties of Yttrium Orthoaluminate Nanoperovskite at High Pressures
- Author
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Hernández-Rodríguez, M. A., Monteseguro, V., Lozano-Gorrín, A. D., Manjón, F. J., González-Platas, J., Rodríguez-Hernández, P., Muñoz, A., Lavín, V., Martín, I. R., and Rodríguez-Mendoza, U. R.
- Abstract
The structural and vibrational properties of nanocrystalline yttrium orthoaluminate perovskite (YAlO3) under compression have been experimentally studied. Experimental results have been compared to ab initiosimulations of bulk YAlO3in the framework of the density functional theory. Furthermore, they have been complemented with an ab initiostudy 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, YO12dodecahedra and AlO6octahedra, 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 YAlO3above 80 GPa is also discussed.
- Published
- 2017
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