Fig. 4.

Electronic-structure calculations with the PBE functional. a Schematic diagram of the magnetic ground state (canted FM order) of Sr₃OsO₆ obtained from the DFT calculation. In a, red spheres and blue arrows indicate Os atoms and magnetic moments of Os atoms, respectively, and the Sr and O atoms are omitted for simplicity. b The band structures for Sr₃OsO₆ with the canted FM order calculated by GGA + U + SOC. c The element-specific partial density-of-state (PDOS) for the canted FM order calculated by GGA + U + SOC. In c, blue, orange, and green curves indicate the density-of-states per one Os, Sr, and O atoms, respectively. In b and c, the origin of energy was taken at the center of the bandgap. d Schematic energy diagrams for the Os 5d² configurations. In d, only PDOS for Os is taken into account and the contributions by Sr and O are omitted for simplicity