Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations
Riefer, Arthur
Rohrmüller, Martin
Landmann, Marc
Sanna, Simone
Rauls, Eva
Vollmers, Nora Jenny
Hölscher, Rebecca
Witte, Matthias
Li, Yanlu
Gerstmann, Uwe
Schindlmayr, Arno
Schmidt, Wolf Gero
Nagel, Wolfgang E.
Kröner, Dietmar H.
Resch, Michael M.
ddc:530
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.
Springer
2013
info:eu-repo/semantics/bookPart
doc-type:bookPart
text
http://purl.org/coar/resource_type/c_3248
https://ris.uni-paderborn.de/record/18475
Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. <i>High Performance Computing in Science and Engineering ‘13</i>. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer; 2013:93-104. doi:<a href="https://doi.org/10.1007/978-3-319-02165-2_8">10.1007/978-3-319-02165-2_8</a>
eng
info:eu-repo/semantics/altIdentifier/doi/10.1007/978-3-319-02165-2_8
info:eu-repo/semantics/altIdentifier/isbn/978-3-319-02164-5
info:eu-repo/semantics/altIdentifier/wos/000360004100009
info:eu-repo/semantics/closedAccess