First principle calculations for pressure induced structural phase transitions of Fe doped in SrMnO3

► The SrMn0.875Fe0.125O3 changes from cubic to tetragonal as pressure increase. ► There is a strong Jahn-Teller distortion of the MnO6 and FeO6 octahedron. ► Fe doped in SrMnO3 is important to improve the electronic conductivity. ► SrMn0.875Fe0.125O3 has the ground state configuration of G-AFM and C-AFM.