First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc, V, Cr, Mn, Fe, Ni, Cu) doped CoO

• At X=V, Cr, Mn, Fe, the free energy of the doped systems is lower than pure CoO.
• At X=Sc, V, Cr, Mn, Fe, Ni, Cu, the total moments are 3.03, 5.64, 6.80, 7.70, 6.93, 2.30, 1.96 μB.
• At X=Cr and Fe, the doped systems are half-metallic with high spin polarization.

We have studied the electronic structure and magnetism of the single transitional metal element X=Sc, V, Cr, Mn, Fe, Ni, Cu-doped CoO systems by first-principles calculations. At X=Sc, Cr, Cu, the binding energy of the doped systems is lower than pure CoO, suggesting that these systems are energetically stable. In the Sc, V, Cr, Mn, Fe, Ni, Cu-doped 2×2×2 CoO supercells, the total magnetic moments are 3.03, 5.64, 6.80, 7.70, 6.93, 2.30 and 1.96 μB, respectively. At X=Cr and Fe, the doped CoO systems are half-metallic with a high spin polarization. The large magnetic moment and high spin polarization in the Cr and Fe-doped CoO are important for the design of the spintronic devices.

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