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Updated: May 18, 2026

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Published on: June 28, 2018
BaTiO3(001)-(2×1): surface structure and spin density
H L Meyerheim1, A Ernst, K Mohseni
1Max-Planck-Institut für Mikrostrukturphysik, Halle, Germany. hmeyerhm@mpi-halle.mpg.de
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.
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