Electrostatic stability of insulating surfaces: Theory and applications

Abstract

We analyze the electrostatic stability of insulating surfaces in the framework of the bulk modern theory of polarization. We show that heuristic arguments based on a fully ionic limit find formal justification at the microscopic level, even in solids where the bonding has a mixed ionic/covalent character. Based on these arguments, we propose simple criteria to construct arbitrary non-polar terminations of a given bulk crystal. We illustrate our ideas by performing model calculations of several LaAlO3 and SrTiO3 surfaces. We find, in the case of ideal LaAlO3 surfaces, that cleavage along a higher-index (n10) direction is energetically favorable compared to the polar (100) orientation. In the presence of external adsorbates or defects the picture can change dramatically, as we demonstrate in the case of H2O/LaAlO3(100).

18 pages, 10 figures

References in corpus (10)

• First-principles study of spontaneous polarization in multiferroic BiFeO${}_3$
• Exponential localization of Wannier functions in insulators
• The interface between silicon and a high-k oxide
• "Water-cycle" mechanism for writing and erasing nanostructures at the LaAlO3/SrTiO3 interface
• Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces
• Band alignment at metal/ferroelectric interfaces: insights and artifacts from first principles
• First-principles modeling of electrostatically doped perovskite systems
• Charge writing at the LaAlO3/SrTiO3 surface
• Water adsorption and dissociation on SrTiO3(001) revisited: A density-functional theory study
• The net charge at interfaces between insulators

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• Categorization of surface polarity from a crystallographic approach
• Engineering polar discontinuities in honeycomb lattices
• Electrochemical ferroelectric switching: The origin of polarization reversal in ultrathin films
• On the happiness of ferroelectric surfaces and its role in water dissociation: the example of bismuth ferrite
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• Ab initio design of charge-mismatched ferroelectric superlattices
• Proposal of a one-dimensional electron gas in the steps at the LaAlO${}_3$-SrTiO${}_3$ interface
• Analogy between the magnetic dipole moment at the surface of a magnetoelectric and the electric charge at the surface of a ferroelectric
• Characterizing and Overcoming Surface Paramagnetism in Magnetoelectric Antiferromagnets
• Lattice screening of the polar catastrophe and hidden in-plane polarization in KNbO${}_3$/BaTiO${}_3$ interfaces
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