title: Coupled Nonpolar-Polar Metal-Insulator Transition in 1∶1 SrCrO(3)/SrTiO(3) Superlattices: A First-Principles Study.
abstract: Using first-principles calculations, we determined the epitaxial-strain dependence of the ground state of the 1∶1 SrCrO(3)/SrTiO(3) superlattice. The superlattice layering leads to significant changes in the electronic states near the Fermi level, derived from Cr t(2g) orbitals. An insulating phase is found when the tensile strain is greater than 2.2% relative to unstrained cubic SrTiO(3). The insulating character is shown to arise from Cr t(2g) orbital ordering, which is produced by an in-plane polar distortion that couples to the superlattice d bands and is stabilized by epitaxial strain. This effect can be used to engineer the band structure near the Fermi level in transition metal oxide superlattices.
authors.affiliation: Department of Physics and Astronomy, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA.
authors.forename: Yuanjun
authors.initials: Y
authors.lastname: Zhou
authors.affiliation: Department of Physics and Astronomy, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA.
authors.forename: Karin M
authors.initials: KM
authors.lastname: Rabe