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High Performance Computing in Science and Engineering ‘13 pp 93–104Cite as

Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor From Massively Parallel Ab Initio Calculations

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Abstract

The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe–Salpeter equation yield a dielectric function for the stoichiometric material that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are at least partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that self-energy effects improve the agreement between experiment and theory. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular for the 21 and 31 tensor components, further improving the agreement with measured data.

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Acknowledgements

We gratefully acknowledge financial support from the DFG as well as supercomputer time provided by the HLRS Stuttgart and the Paderborn PC2.

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095, Paderborn, Germany

    A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N. J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr & W. G. Schmidt

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  1. A. Riefer
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  2. M. Rohrmüller
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  3. M. Landmann
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  4. S. Sanna
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  6. N. J. Vollmers
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  7. R. Hölscher
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  8. M. Witte
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  9. Y. Li
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  12. W. G. Schmidt
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Corresponding author

Correspondence to W. G. Schmidt .

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Editors and Affiliations

  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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© 2013 Springer International Publishing Switzerland

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Riefer, A. et al. (2013). Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor From Massively Parallel Ab Initio Calculations. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘13. Springer, Cham. https://doi.org/10.1007/978-3-319-02165-2_8

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