Abstract
We present a combination of first-principles and experimental results regarding the structural and magnetic properties of olivine-type under pressure. Our investigations indicate that the starting phase of persists up to 70 GPa. Further compression leads to an isostructural transition in the pressure range of 70–75 GPa, inconsistent with a former theoretical study. Considering our first-principles prediction for a high-spin to low-spin transition of close to 72 GPa, we attribute the experimentally observed isostructural transition to a change in the spin state of in . Compared to relevant Fe-bearing minerals, exhibits the largest onset pressure for a pressure-induced spin state transition.
1 More- Received 17 January 2018
- Revised 13 April 2018
DOI:https://doi.org/10.1103/PhysRevB.97.184405
©2018 American Physical Society