Lattice relaxation in oxide heterostructures: LaTiO3/SrTiO3 superlattices |
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Authors: | Okamoto Satoshi Millis Andrew J Spaldin Nicola A |
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Affiliation: | Department of Physics, Columbia University, 538 West 120th Street, New York, NY 10027, USA. okapon@phys.columbia.edu |
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Abstract: | Local density approximation + Hubbard U and many-body effective Hamiltonian calculations are used to determine the effects of lattice relaxation in LaTiO3/SrTiO3 superlattices. Large ferroelectric-like distortions of the TiO6 octahedra are found, which substantially affect the Ti d-electron density, bringing the calculated results into good agreement with experimental data. The relaxations also change the many-body physics, leading to a novel symmetry-breaking-induced ordering of the xy orbitals, which does not occur in bulk LaTiO3, or in the hypothetical unrelaxed structure. |
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