Abstract
In this paper, we investigated the structural, electronic, and magnetic properties of SrMnO3/LaAlO3 (SMO/LAO) (001) heterostructures using density functional theory (DFT) with the Hubbard U correction, employing the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation within the Vienna Ab Initio Simulation Package (VASP). Three distinct superlattices—SMO1.5/LAO1.5, SMO1.5/LAO2, and SMO2.5/LAO1—were analyzed by varying the layer thicknesses to tailor their properties. The SMO1.5/LAO1.5 and SMO2.5/LAO1 superlattices exhibit antiferromagnetic (AFM) ground states, while the SMO1.5/LAO2 superlattice shows a ferromagnetic (FM) ground state. Electronic structure analysis reveals that SMO1.5/LAO1.5 and SMO1.5/LAO2 are metallic, whereas SMO2.5/LAO1 exhibits half-metallic behavior. By strategically controlling the layers in SMO/LAO heterostructures, it is promising to engineer electronic and magnetic properties that are important for developing advanced magnetic and nano-electronic devices.
Published Version
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