---
res:
bibo_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.@eng
bibo_authorlist:
- foaf_Person:
foaf_givenName: Arthur
foaf_name: Riefer, Arthur
foaf_surname: Riefer
- foaf_Person:
foaf_givenName: Martin
foaf_name: Rohrmüller, Martin
foaf_surname: Rohrmüller
- foaf_Person:
foaf_givenName: Marc
foaf_name: Landmann, Marc
foaf_surname: Landmann
- foaf_Person:
foaf_givenName: Simone
foaf_name: Sanna, Simone
foaf_surname: Sanna
- foaf_Person:
foaf_givenName: Eva
foaf_name: Rauls, Eva
foaf_surname: Rauls
- foaf_Person:
foaf_givenName: Nora Jenny
foaf_name: Vollmers, Nora Jenny
foaf_surname: Vollmers
- foaf_Person:
foaf_givenName: Rebecca
foaf_name: Hölscher, Rebecca
foaf_surname: Hölscher
- foaf_Person:
foaf_givenName: Matthias
foaf_name: Witte, Matthias
foaf_surname: Witte
- foaf_Person:
foaf_givenName: Yanlu
foaf_name: Li, Yanlu
foaf_surname: Li
- foaf_Person:
foaf_givenName: Uwe
foaf_name: Gerstmann, Uwe
foaf_surname: Gerstmann
foaf_workInfoHomepage: http://www.librecat.org/personId=171
- foaf_Person:
foaf_givenName: Arno
foaf_name: Schindlmayr, Arno
foaf_surname: Schindlmayr
foaf_workInfoHomepage: http://www.librecat.org/personId=458
orcid: 0000-0002-4855-071X
- foaf_Person:
foaf_givenName: Wolf Gero
foaf_name: Schmidt, Wolf Gero
foaf_surname: Schmidt
foaf_workInfoHomepage: http://www.librecat.org/personId=468
orcid: 0000-0002-2717-5076
bibo_doi: 10.1007/978-3-319-02165-2_8
dct_date: 2013^xs_gYear
dct_identifier:
- UT:000360004100009
dct_isPartOf:
- http://id.crossref.org/issn/978-3-319-02164-5
dct_language: eng
dct_publisher: Springer@
dct_title: Lithium niobate dielectric function and second-order polarizability tensor
from massively parallel ab initio calculations@
...