PACS 73.20.-r -Electron states at surfaces and interfaces PACS 75.70.-i -Magnetic properties of thin films, surfaces, and interfaces PACS 78.20.-e -Optical properties of bulk materials and thin films Abstract -We present first-principles results for the electronic, magnetic, and optical properties of the BiFeO3/La 2 3 Sr 1 3 MnO3 heterostructure as obtained by spin-polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in La 2 3 Sr 1 3MnO3 develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of La 2 3 Sr 1 3 MnO3 is fully maintained.
By first‐principles calculations we investigate the structural, electronic, and magnetic properties of the (LaMnO3)2/(SrTiO3)2 superlattice. We find that a monoclinic C2h symmetry is energetically favorable and that the spins order ferromagnetically. Under both compressive and tensile uniaxial strain the electronic structure of the superlattice shows a half‐metallic character. In particular, a fully spin‐polarized two‐dimensional electron gas, which traces back to the Ti 3dxy orbitals, is achieved under compressive uniaxial strain.
We investigate the thickness dependence of the structural, electronic, and magnetic properties of (LaMnO3)n/(SrTiO3)m (n, m = 2, 4, 6, 8) superlattices using density functional theory. The electronic structure turns out to be highly sensitive to the onsite Coulomb interaction. In contrast to bulk SrTiO3, strongly distorted O octahedra are observed in the SrTiO3 layers with a systematic off centering of the Ti atoms. The systems favour ferromagnetic spin ordering rather than the antiferromagnetic spin ordering of bulk LaMnO3 and all show half-metallicity, while a systematic reduction of the minority spin band gaps as a function of the LaMnO3 and SrTiO3 layer thicknesses originates from modifications of the Ti dxy states.
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