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Perovskite to postperovskite transition in NaFeF3
Fabian L Bernal1, Kirill V Yusenko, Jonas Sottmann
1Chemistry Department and Centre for Material Science and Nanotechnology and §Department of Physics, University of Oslo , NO-0315 Oslo, Norway.
The perovskite sodium iron fluoride (NaFeF3) transforms into a postperovskite structure at 9 GPa. This high-pressure phase transition, involving significant volume reduction and changes in octahedral geometry, is fully recoverable.
Area of Science:
- Materials Science
- Geophysics
- Solid State Physics
Background:
- Perovskite and postperovskite structures are crucial in understanding materials under extreme conditions.
- Sodium iron fluoride (NaFeF3) exhibits a GdFeO3-type perovskite structure.
Purpose of the Study:
- To investigate the pressure-induced phase transition of NaFeF3 from perovskite to postperovskite.
- To characterize the structural and electronic properties of both phases.
Main Methods:
- In situ synchrotron powder diffraction using a multianvil press.
- Density functional theory (DFT) calculations at the GGA + U level.
- Magnetic measurements.
Main Results:
- NaFeF3 transforms to a CaIrO3-type postperovskite structure at approximately 9 GPa and room temperature.
- The perovskite phase shows high compressibility and anisotropic lattice response.
- The postperovskite phase has regular edge-sharing octahedra and is recoverable.
- Both phases are Mott-Hubbard insulators with distinct antiferromagnetic structures (G-type for perovskite, C-type for postperovskite).
Conclusions:
- The study details the structural and magnetic transitions of NaFeF3 under high pressure.
- The postperovskite phase exhibits properties comparable to MgSiO3.
- Theoretical and experimental results align, confirming the insulating and magnetic nature of the phases.
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