title: BaTiO3(001)-(2×1): surface structure and spin density.
abstract: Using surface x-ray diffraction and ab initio calculations we present a model of the BaTiO3(001)-(2×1) surface structure, which has not been considered so far. While the crystal is terminated by two TiO2 layers similarly to SrTiO3(001)-(2×1), we find that one out of two surface layer Ti-atoms resides in a tetragonal pyramidal oxygen environment. This peculiar geometry leads to a metallic and magnetic surface involving local magnetic moments up to 2μ(B) in magnitude located at surface Ti and O atoms. Our results are important for the understanding of the intrinsic surface metallicity of insulating oxides in general.
authors.affiliation: Max-Planck-Institut für Mikrostrukturphysik, Halle, Germany. hmeyerhm@mpi-halle.mpg.de
authors.forename: H L
authors.initials: HL
authors.lastname: Meyerheim
authors.forename: A
authors.initials: A
authors.lastname: Ernst
authors.forename: K
authors.initials: K
authors.lastname: Mohseni
authors.forename: I V
authors.initials: IV
authors.lastname: Maznichenko
authors.forename: S
authors.initials: S
authors.lastname: Ostanin
authors.forename: F
authors.initials: F
authors.lastname: Klimenta
authors.forename: N
authors.initials: N
authors.lastname: Jedrecy
authors.forename: W
authors.initials: W
authors.lastname: Feng
authors.forename: I
authors.initials: I
authors.lastname: Mertig
authors.forename: R
authors.initials: R
authors.lastname: Felici
authors.forename: J
authors.initials: J
authors.lastname: Kirschner