Schematic top view of the Ti2Sb2O layer. The large blue circles represent the projected sites of Sb atom into the Ti2O plane, the green circles represent the O atoms, the small black circles with arrows represent Ti atoms, and the green and red arrows indicate the two opposite directions of Ti moments. (a) is the checkerboard antiferromagnetic order (AF1), (b) is the collinear antiferromagnetic order (AF2), (c) is the bi-collinear antiferromagnetic order (AF3), and (d) is the blocked checkerboard antiferromagnetic order (AF4). The blue dashed line corresponds to the magnetic unit cells of the different antiferromagnetic configurations.
The DOS of BaTi2Sb2O and the projected density of state of the Ti-3d.
The projected bands of BaTi2Sb2O, where the symbol sizes corresponding to the projected weight of Bloch states onto the (a), (b), d xy (c), d xy (d), and d xy (e) orbitals.
The whole 3D Fermi surface (a) and the cross-section of the Fermi surfaces (2D) at K z = 0 (b), (c), and (d). The blue lines are the original calculated Fermi surface, while green lines indicate the Fermi surface shifted by q = (π, 0, 0).
The calculated bare susceptibility (Lindhard response function) (q) (a) without electron (or hole) doping, (b) with 0.2 hole-doping (per Ba atom), (c) with 0.2 electron-doping, and (d) along the line, respectively.
(a) The total energies (with respect to FM state) of the checkerboard AF (AF1), collinear AF (AF2), bi-collinear AF (AF3), and blocked checkerboard AF (AF4). (b) The moment of Ti atoms in the different magnetic configurations, varying the with electron correlation U.
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