Correlation-induced metal-insulator transitions in d0 magnetic superlattices based on alkaline-earth monoxides: Insights from ab initio calculations

Abstract

Using first-principles density functional theory calculations, we have investigated the electronic structure and magnetic properties of four superlattices (MO)1/(MX)1 (001) (M=Ca and Sr; X=N and C). Our results show that compared with standard GGA approach, the GGA plus effective Ueff scheme can correct electronic structure and magnetic properties in some extent. With enhancing electronic correlation, for (CaO)1/(CaN)1, (SrO)1/(SrN)1, and (SrO)1/(SrC)1, the bands across Fermi level are divided into two parts and the shape of isotropic spherical spin atmosphere becomes anisotropic dumbbell-like with specific orientation, accompanying metal-insulator transitions. For (CaO)1/(CaC)1, the states just smearing with the Fermi level shift to lower energy region below Fermi level, indicating the transformation from a nearly half metal to an actual half metal occurs. The different behavior of (CaO)1/(CaC)1 compared with three other compounds may be caused by the larger ionization energy of calcium than that of strontium and the smaller electronegativity of carbon than that of nitrogen.