TY  - JOUR
A1  - Nunez Valdez, Maribel
A1  - Efthimiopoulos, Ilias
A1  - Taran, Michail
A1  - Mueller, Jan
A1  - Bykova, Elena
A1  - McCammon, Catherine
A1  - Koch-Müller, Monika
A1  - Wilke, Max
T1  - Evidence for a pressure-induced spin transition in olivine-type LiFePO4 triphylite
JF  - Physical review : B, Condensed matter and materials physics
N2  - We present a combination of first-principles and experimental results regarding the structural and magnetic properties of olivine-type LiFePO4 under pressure. Our investigations indicate that the starting Pbnm phase of LiFePO4 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 Fe2+ close to 72 GPa, we attribute the experimentally observed isostructural transition to a change in the spin state of Fe2+ in LiFePO4. Compared to relevant Fe-bearing minerals, LiFePO4 exhibits the largest onset pressure for a pressure-induced spin state transition.
Y1  - 2018
U6  - https://doi.org/10.1103/PhysRevB.97.184405
SN  - 2469-9950
SN  - 2469-9969
VL  - 97
IS  - 18
PB  - American Physical Society
CY  - College Park
ER  -