Electronic and magnetic properties of transition metal doped MgO sheet: A density-functional study

The stable geometries, electronic and magnetic properties of MgO sheets with Mg atom substituted by 3d transition metals (TM) (Mn, Fe, Co, and Ni) were investigated by First-principles calculations. The atomic structures of Co- and Ni-doped MgO sheets undergo larger distortions than those of Mn- and Fe-doped MgO sheets. Mn, Fe and Co atoms are found to be more suitable to dope into MgO sheet compared with Ni atom. The band gaps of MgO sheets are tunable and the magnetic properties of MgO sheets can be modified, which mainly originate from the d-orbitals of TM atoms. The present results indicate that the TM-doped MgO sheets maybe have potential applications in spintronics and magnetic data storage.