Abstract
The electronic and magnetic properties of La2/3Sr1/3MnO3(LSMO)/tetragonal BiFeO3(BFO) heterostructures with the xy-plane biaxial strain were investigated by first-principles calculations. As the xy-plane lattice constant is ranging from 3.619 to 3.921 Å, a large interfacial magnetoelectric coupling (IMEC) appears in the LaO/Fe-O2 and LaO/O2-Fe models. Particularly, the interfacial Mn in the LaO/O2-Fe model shows a large spin-down t2g orbital splitting at a strain from −2% to 6%, where the maximum splitting energy is 283 meV at 2%. Additionally, the LaO/O2-Fe model is half-metallic at a strain of 2%, 4%, and 6%. The results demonstrate that IMEC, orbital occupancy, and half-metallicity of LSMO/BFO heterostructures can be effectively engineered by the interfacial coupling and in-plane strain, which paves a way for designing the novel magnetoelectric devices.
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