Abstract
The effect of ferroelectric poling on the water adsorption characteristics of lithium niobate Z-cut surfaces is investigated by ab initio calculations. Thereby we model the adsorption of H2O monomers, small water clusters and water thin films. The adsorption configuration and energy are determined as a function of the surface coverage on both the positive and negative LiNbO3(0001) surfaces. Thereby polarization-dependent adsorption energies, geometries and equilibrium coverages are found. The different affinity of water to the two surfaces is explained in terms of different bonding scenarios as well as the electrostatic interactions between the substrate and the polar molecules. Surface phase diagrams for the Z-cuts in equilibrium with water are predicted from atomistic thermodynamics.
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CITATION STYLE
Sanna, S., Riefer, A., Rohrmüller, M., Landmann, M., Rauls, E., Vollmers, N. J., … Schmidt, W. G. (2013). Polarization dependentwater adsorption on the lithium niobate Z-cut surfaces. In High Performance Computing in Science and Engineering ’13: Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2013 (pp. 155–166). Springer International Publishing. https://doi.org/10.1007/978-3-319-02165-2_12
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