Investigations on the defects of MgN within coherent potential approximation

Abstract

High spin polarization of half-metallic ferromagnets is crucial for spintronic application. However, the appearance of defects will lead to the decrease of spin polarization. Coherent potential approximation within the full-potential local orbital minimum-basis method is applied to simulate the defect effects of MgN with zinc-blende structure. Our results reveal that the stability is reduced due to the formation of defects, while the majority-spin states across the Fermi level decrease the degree of spin polarization, only the defects at the vacant sites preserve the half metallicity of bulk MgN. In addition, the magnetic moments for N antisite defects obey nearly the Slater–Pauling rule within −0.2≤x≤0 concentration due to their high spin polarization. Thus, our study may provide some valuable hints for the fabrication of magnetoelectronic devices with smaller energy losses by the tune of concentration of atomic impurities.