First-principles study of electronic structure and magnetic properties of Sr3Fe2O5 oxide*

Abstract

We investigate the electronic structure and magnetic properties of layered compound Sr3Fe2O5 based on first-principles calculations in the framework of density functional theory with GGA+U method. Under high pressure, the ladder-type layered structure of Sr3Fe2O5 is transformed into the infinite layered structure accompanied by a transition from G-type anti-ferromagnetic (AFM) insulator to ferromagnetic (FM) metal and a spin transition from S = 2 to S = 1. We reproduce these transformations in our calculations and give a clear physical interpretation.