First-principles study of the structural, electronic, and magnetic properties of double perovskite Sr<sub>2</sub>FeReO<sub>6</sub> containing various imperfections

First-principles study of the structural, electronic, and magnetic properties of double perovskite Sr₂FeReO₆ containing various imperfections

Zhang Yan^{1, †,}, Duan Li¹, Ji Vincent², Xu Ke-Wei³

Total density of states (DOS) of imperfect Sr₂FeReO₆ of 4 f.u. containing (a) Fe antisite (Fe_Re), (b) Re antisite (Re_Fe), (c) Fe1–Re1 interchange (Fe1–Re1), (d) Fe1–Re4 interchange (Fe1–Re4), (e) Fe vacancy (V_Fe), (f) Re vacancy (V_Re), (g) O vacancy (V_O), or (h) Sr vacancy (V_Sr). The black and red lines represent up-spin and down-spin DOS, respectively, and the Fermi level E_F is set at zero energy and indicated by the vertical blue lines.