Ferromagnetism in Cu-doped MgO: Density-functional calculations

摘要: Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Cu monodoping (Cu, Mg or O vacancy) codoping in MgO. The results indicate that MgO prefers a ferromagnetic ground state half metallic behavior with moment 1 μB per dopant. mainly comes from spin polarized 3d 2p electrons which can be explained terms p–d hybridization mechanism room temperature ferromagnetism expected. In addition, it was also found vacancy is propitious to stability while destroys doped These suggest Cu-doped promising candidate material for spintronics applications.