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Effects of the structural distortion associated with the $\rm OsO_6$octahedral rotation and tilting on the electronic band structure and magneticanisotropy energy for the $5d^3$ compound NaOsO$_3$ are investigated using thedensity functional theory (DFT) and within a three-orbital model. Comparison ofthe essential features of the DFT band structures with the three-orbital modelfor both the undistorted and distorted structures provides insight into theorbital and directional asymmetry in the electron hopping terms resulting fromthe structural distortion. The orbital mixing terms obtained in the transformedhopping Hamiltonian resulting from the octahedral rotations are shown toaccount for the fine features in the DFT band structure. Staggeredmagnetization and the magnetic character of states near the Fermi energyindicate weak coupling behavior.

physical review. b./physical review. b

Effects of the structural distortion on the electronic band structure of  {\boldmath $\rm Na Os O_3$} studied within density functional theory and a  three-orbital model