First-principles study of magnetism in Pd3Fe under pressure

Recent experiments on Pd3Fe intermetallics [M. L. Winterrose et al., Phys. Rev. Lett. 102, 237202 (2009)] have revealed that the system behaves like a classical invar alloy under high pressure. The experimental pressure-volume relation suggests an anomalous volume collapse and a substantial increase in bulk modulus around the pressure where invar behavior is observed. With the help of first-principles density functional theory based calculations, we have explored various magnetic phases (ferromagnetic, fully and partially disordered local moment, spin spiral) in order to understand the effect of pressure on magnetism. Our calculations reveal that the system does not undergo a transition from a ferromagnetic to a spin-disordered state, as was thought to be the possible mechanism to explain the invar behavior of this system. We rather suggest that the anomaly in the system could possibly be due to the transition from a collinear state to noncollinear magnetic states upon the application of pressure.