LiNbO3 ground- and excited-state properties from first-principles calculations

W. G. Schmidt, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Rödl, J. Furthmüller, and A. Hermann
Phys. Rev. B 77, 035106 – Published 3 January 2008

Abstract

The atomic and electronic structure, zone center phonon frequencies, and optical absorption of LiNbO3 are calculated from first principles. The structural and vibrational properties predicted from density functional theory are in good agreement with experiment and earlier theoretical work. The electronic band-structure and optical properties are found to be very sensitive to quasiparticle and electron-hole attraction effects, which are included here using the GW approach and by solving the Bethe-Salpeter equation, respectively. We predict the fundamental gap to be more than 1eV larger than the 3.7eV frequently cited for ferrolectric LiNbO3 and calculate optical absorption spectra in good agreement with experiment.

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  • Received 1 October 2007

DOI:https://doi.org/10.1103/PhysRevB.77.035106

©2008 American Physical Society

Authors & Affiliations

W. G. Schmidt*, M. Albrecht, S. Wippermann, S. Blankenburg, and E. Rauls

  • Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095 Paderborn, Germany

F. Fuchs, C. Rödl, and J. Furthmüller

  • Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany

A. Hermann

  • Centre of Theoretical Chemistry and Physics, The Institute for Advanced Study, Institute of Fundamental Sciences, Massey University, Private Bag 102904, North Shore MSC, Auckland, New Zealand

  • *w.g.schmidt@upb.de

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Vol. 77, Iss. 3 — 15 January 2008

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