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Lattice Relaxation in Oxide Heterostructures:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>LaTiO</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mo>/</mml:mo><mml:msub><mml:mi>SrTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>Superlattices
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 …