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 (d(z2) up arrow)(1)(d(yz) up arrow)(1)(d(xz) up arrow)(1)(d(xy) up arrow)(1)(d(x2)-(y2) up arrow)(1) (dz2 down arrow)(1) under ambient conditions to (d(z2) up arrow)(1)(d(yz) up arrow)(1)(d(xz) up arrow)(1)(d(xy) up arrow)(1) (d(x2)-(y2) up arrow)(delta)(d(yz) down arrow)(1) (d(z)2 down arrow)(sigma) at high pressure, where d plus s equals 1.