Abstract
The geometry of the polar LiNbO3 (0001) surface is strongly temperature dependent. In this work the surface charge associated to various surface terminations is estimated from first-principles calculations. All stable terminations are found to lower the polarization charge, showing that the surface charge compensation is a major driving force for surface reconstruction.
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Acknowledgements
The calculations were done using grants of computer time from the Höchstleistungs-Rechenzentrum Stuttgart (HLRS) and the Paderborn Center for Parallel Computing (PC2). The Deutsche Forschungsgemeinschaft is acknowledged for financial support.
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Sanna, S. et al. (2015). Surface Charge of Clean LiNbO3 Z-Cut Surfaces. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘14. Springer, Cham. https://doi.org/10.1007/978-3-319-10810-0_12
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DOI: https://doi.org/10.1007/978-3-319-10810-0_12
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