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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