Characterize the pressure-induced spin-state transition in Fe2VSi

Characterize whether Fe2VSi undergoes a pressure-driven transition from a low-spin state to a high-spin state under tensile pressure between approximately −2 and −5 GPa.

Background

The calculated magnetic moment of Fe2VSi increases sharply as the lattice expands under negative pressure, with an abrupt change in behavior between approximately −4 and −6 GPa. The authors associate the low-moment regime with a low-spin state and the higher-moment regime with a high-spin state, while finding that the ferrimagnetic alignment persists.

The transition is not established as a definitive phase transition in the reported calculations. The authors describe it as an indication and suggest that it may involve changes in Fe–V coupling, local bonding strength, and orbital hybridization.

References

This indicates a pressure-driven magnetic phase transition from a low-spin state to a high-spin state between -2.0 GPa and -5.0 GPa. Further investigation of the atomic spin alignment suggests that the compound remains in a ferrimagnetic state, with the Fe spin antiparallel to the V spin. Therefore, we suggest that this magnetic transition possibly changes the strength of the Fe-V coupling and affects the correlation between the magnetic moment and the local bonding strength and hybridization .

— First Principle Analysis of the Magnetism and Electronic Structure of Fe2XSi (X=Ti, V)  (2609.02800 - Kachooee et al., 2 Sep 2026) in Section 3.6, “Pressure Effect on the Magnetic Moment of Fe2VSi”