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Interaction of low-energy electrons with surface polarity near ferroelastic domain boundaries

Z. Zhao, N. Barrett, Q. Wu, D. Martinotti, L. Tortech, R. Haumont, M. Pellen, and E. K. H. Salje
Phys. Rev. Materials 3, 043601 – Published 1 April 2019

Abstract

We derive surface polarity at and near ferroelastic domain boundaries from molecular dynamics simulations based on an ionic spring model. Interatomic gradient forces lead to flexoelectricity which, in turn, generates polarity at the surface and in twin boundaries. We then derive generic properties of electron scattering spectra equivalent to those observed in low-energy electron microscopy (LEEM) and mirror electron microscopy (MEM) experiments. Negatively (positively) charged surfaces reflect (attract) incident electrons with low kinetic energy. The electron images reveal the valley and ridge surface structures near the intersection of the twin boundary and the surface. Polarity in surface layers is predicted to be visible in LEEM and MEM spectra at neutral surfaces, but much less when surfaces are charged. Inward polarity reflects electrons similar to negative surface charges, and outward polarity backscatters electrons like positive surface charges. Both the polarity in the twin boundary and the physical topography scatter electrons, consistent with experimental LEEM and MEM experiments on CaTiO3 with (001) and (111) surface terminations.

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  • Received 20 December 2018

DOI:https://doi.org/10.1103/PhysRevMaterials.3.043601

©2019 American Physical Society

Physics Subject Headings (PhySH)

  1. Research Areas
  1. Physical Systems
Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Z. Zhao1, N. Barrett2, Q. Wu2, D. Martinotti2, L. Tortech3,4, R. Haumont5, M. Pellen5, and E. K. H. Salje6,7,*

  • 1School of Materials Science and Engineering, Xi'an University of Technology, Xi'an 710048, China
  • 2SPEC, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France
  • 3Sorbonne Université, CNRS, Institut Parisien de Chimie Moléculaire, IPCM, 4 Place Jussieu, F-75005 Paris, France
  • 4LICSEN, NIMBE, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France
  • 5Laboratoire de Physico-Chimie de l'Etat Solide, ICMMO, CNRS-UMR 8182, Bâtiment 410, Université Paris-Sud XI, 15 rue Georges Clémenceau, 91405 Orsay Cedex, France
  • 6Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, United Kingdom
  • 7State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, China

  • *Corresponding author: ekhard@esc.cam.ac.uk

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Issue

Vol. 3, Iss. 4 — April 2019

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