Study of the Structural, Magnetic and Electronic Transport Characteristics of Perovskite Oxide Interfaces

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n 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 thePerdew-Burke-Ernzerhof (PBE) generalized gradient approximation within the Vienna Ab Initio Simulation Pack-age (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 exhibitantiferromagnetic (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, whereasSMO2.5/LAO1 exhibits half-metallic behavior. By strategically controlling the layers in SMO/LAO heterostruc- tures, it is promising to engineer electronic and magnetic properties that are important for developing advanced magnetic and nano-electronic devices.


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