Dresden 2017 – wissenschaftliches Programm

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DF: Fachverband Dielektrische Festkörper

DF 9: Poster Session

DF 9.13: Poster

Dienstag, 21. März 2017, 14:00–16:00, P1C

Water-lithium niobate interface studied from first-principles calculations — •Rebecca Hölscher, Simone Sanna, and Wolf Gero Schmidt — Universität Paderborn

Its piezoelectric, pyroelectric, and photorefractive properties make lithium niobate (LiNbO₃, LN) the material of choice for various optical and acoustic applications. The strong and switchable ferroelectric polarization of LN is expected to strongly influence its surface reactivity. This may open the possibility for domain-specific chemistry and the realization of molecular detectors [1].

The water-lithium niobate interface beyond the (sub)monolayer adsorption [2] is largely unexplored. Recent findings suggest, however, that the water freezing temperature is dependent on the surface polarization [3]. Here density-functional theory calculations on the adsorption of water films on both the positive and the negative Z-cut as well as the X-Cut surface of LN are presented. The temperature-dependent interface atomic structure is explored using ab-initio molecular dynamics and the influence of the surface polarity on the water layer is investigated in detail.

[1] D. Li, et al., Nature Materials 7 (2008) 473.

[2] S. Sanna, R. Hölscher, W.G. Schmidt, PRB 86 (2012) 205407.

[3] D. Ehre et al., Science 327 (2010) 672.