2006/01/04 by Satoshi Okamoto, Andrew J. Millis, Nicola A. Spaldin · 257 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic orbital #Condensed matter physics #Electron #Electronic and Structural Properties of Oxides #Ferroelectricity #Hamiltonian (control theory) #Lattice (music) #Magnetic and transport properties of perovskites and related materials #Materials science #Mathematics #Physics #Quantum mechanics #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.97.056802
published in Physical Review Letters 97(5), 056802 (American Physical Society) · 5 pages, 3 figures, 1 table
arxiv created 2006/01/04 · openalex publication_date 2006/07/31 · openalex created_date 2016/06/24 · arxiv updated 2021/04/06 · openalex updated_date 2026/08/05
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.