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

The spin charge density of imperfect Sr₂FeReO₆ of 4 f.u. containing (a) Fe antisite (Fe_Re) at (0.5, 0.5, 0.5) site, (b) Re antisite (Re_Fe) at (0, 0.5, 0.5) site, (c) Fe1–Re1 interchange (Fe1–Re1) at (0, 0, 0) and (0, 0, 0.5) sites, (d) Fe1–Re4 interchange (Fe1–Re4) at (0, 0, 0) and (0.5, 0.5, 0.5) sites, (e) Fe vacancy (V_Fe) at (0, 0.5, 0.5) site, (f) Re vacancy (V_Re) at (0.5, 0.5, 0.5) site, (g) O vacancy (V_O) at (0.5, 0.5, 0.25) site, or (h) Sr vacancy (V_Sr) at (0.75, 0.75, 0.75) site. The spin charge density of the perfect Sr₂FeReO₆ of 4 f.u. is also shown in panel (i) for comparison. The yellow (turquoise) isosurfaces represent positive (negative) charge density of 0.005 e/Å³ and thus an up-spin (down-spin) moment. In the (100) cross sections, the colors blue, turquoise, and green represent the values of spin charge density in increasing order.