Lattice relaxation, electronic screening, and spin and orbital phase diagram of LaTiO${}_3$/SrTiO${}_3$ superlattices

Abstract

The effects of lattice relaxation in LaTiO${}_3$/SrTiO${}_3$ superlattices are investigated using a combination of LDA$+U$ density functional theory, and Hartree-Fock effective Hamiltonian calculations. We find noticeable ($\sim 0.1$--0.2 Å) distortions of the TiO${}_6$ octahedra in the near-La region. The resulting screening changes the Ti $d$-electron density substantially. Tight-binding fits to the relaxed-lattice band structure, combined with Hartree-Fock calculations of the resulting model, reveal a novel phase with $xy$ orbital order, which does not occur in bulk LaTiO${}_3$, or in the hypothetical unrelaxed structure.

5 pages, 3 figures, 1 table

References in corpus (4)

• Ferroelectricity in ultra-thin perovskite films
• Lattice polarization effects on electron-gas charge densities in ionic superlattices
• Interface ordering and phase competition in a model Mott-insulator--band-insulator heterostructure
• Electrostatic interface tuning in correlated superconducting heterostructures

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