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.