| Literature DB >> 17026128 |
Satoshi Okamoto1, Andrew J Millis, Nicola A Spaldin.
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.Entities:
Year: 2006 PMID: 17026128 DOI: 10.1103/PhysRevLett.97.056802
Source DB: PubMed Journal: Phys Rev Lett ISSN: 0031-9007 Impact factor: 9.161