Pressure-induced structural and magnetic transitions in the infinite-chains iron oxide Sr₂FeO₃: A first-principle investigation

The pressure-induced transition of Sr₂FeO₃ was studied by first-principle calculation using density functional theory with the generalized gradient approximation plus on-site coulomb repulsion method. It shows that Sr₂FeO₃ exhibits a structure transition from Immm to Ammm and at about 35 GPa and then a spin transition from high spin S = 2 to intermediate spin S = 1. And it is also revealed that the pressure leads to a change in the Fe three-dimensional electronic configuration from ()¹()¹()¹()¹()¹ ()¹ under ambient conditions to ()¹()¹()¹()¹ () ^δ ()¹ () ^σ at high pressure, where δ plus σ equals 1.