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

Orbital-decomposed density of states (ODDOS) projected onto the concerned inequivalent Fe atoms at (a) (0, 0, 0.5) Fe_Re antisite and (b) (0.5, 0.5, 0) regular Fe site and Re atoms at (c) (0, 0, 0) Re_Fe antisite and (d) (0.5, 0.5, 0.5) regular Re site for imperfect Sr₂FeReO₆ containing the Fe1–Re1 interchange defect (see Figs. 1(c) and 2(c) for the structure and the total DOS). 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.