Xiang Wu et al 2006 J. Phys.: Condens. Matter 18 3907 doi:10.1088/0953-8984/18/16/001
Generalized gradient approximation calculations of the pressure-induced phase transition of YAlO3 perovskite
Xiang Wu1, Shan Qin2 and Ziyu Wu1,3
Show affiliationsAn investigation into the high-pressure behaviour of YAlO3 perovskite was conducted using first-principles calculations based on density functional theory within the generalized gradient approximation. Five candidate phases were considered, Pbnm, Cmcm, I4/mcm, P4/mbm and Pm3m respectively. Our results demonstrate a phase transition of YAlO3 from Pbnm to I4/mcm at 80 GPa and 0 K, and no tendency to the cubic phase or the post-perovskite phase in our pressure range. This high-pressure behaviour of YAlO3 is similar to that of CaSiO3. The pressure dependence of the distortion of AlO6 octahedra is described by the octahedral tilting and rotation angles, the tolerance factor, the polyhedral volume ratio and the valence charge density. We also summarize the relations between tolerance factor, bulk modulus and radius of the A-site in Pbnm-AAlO3 systems.
- PACS
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62.50.-p High-pressure effects in solids and liquids
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
64.70.K- Solid–solid transitions
61.50.Ks Crystallographic aspects of phase transformations; pressure effects
- Subjects
- Dates
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Issue 16 (26 April 2006)
Received 6 December 2005, in final form 14 February 2006
Published 3 April 2006
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Generalized gradient approximation calculations of the pressure-induced phase transition of YAlO3 perovskite
Xiang Wu et al 2006 J. Phys.: Condens. Matter 18 3907
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