Regensburg 2016 – wissenschaftliches Programm
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DF: Fachverband Dielektrische Festkörper
DF 11: Poster
DF 11.25: Poster
Mittwoch, 9. März 2016, 18:00–20:00, Poster E
Electronic structure of LiNbO3: Many-body interactions and spin-orbit coupling — •Arthur Riefer, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt — Department Physik, Universität Paderborn, Warburger Str. 100, 33095 Paderborn, Germany
Lithium niobate (LiNbO3, LN) is one of the most important ferroelectric materials and the most important nonlinear optical material. Since the theoretical understanding of the electronic properties is still incomplete, in this work we extend previous theoretical studies [1-3] and provide a detailed analysis of the electronic properties of LN in the frozen-lattice approximation. Starting from semilocal and hybrid DFT, we include self-energy corrections within the non-self-consistent G0W0 approximation as well as the QSGW0 and QSGW [4,5] variants with partial and full quasiparticle self-consistency. In this way we obtain a reliable value for the LN frozen-lattice band gap. Additionally, with a numerically very efficient and recently implemented method by one of the authors [6], we examine the effect of combined atomic spin-orbit coupling and Coulomb-potential asymmetry (Rashba effect).
[1] W. G. Schmidt et al., Phys. Rev. B 77, 035106 (2008)
[2] C. Thierfelder et al., phys. stat. sol. (c) 7, 362 (2010)
[3] A. Riefer et al., Phys. Rev. B 87, 195208 (2013)
[4] M. Shishkin et al., Phys. Rev. Lett. 99, 246403 (2007)
[5] M. van Schilfgaarde et al., Phys. Rev. Lett. 96, 226402 (2006)
[6] U. Gerstmann et al., Phys. Rev. B 89, 165431 (2014)