@article{13518,
  author       = {{Frigge, T. and Wall, S. and Krenzer, B. and Wippermann, St. and Sanna, S. and Klasing, F. and Hanisch-Blicharski, A. and Kammler, M. and Schmidt, Wolf Gero and Horn-von Hoegen, M.}},
  issn         = {{0031-9007}},
  journal      = {{Physical Review Letters}},
  pages        = {{149602}},
  title        = {{{Friggeet al.Reply:}}},
  doi          = {{10.1103/physrevlett.111.149602}},
  volume       = {{111}},
  year         = {{2013}},
}

@article{13519,
  author       = {{Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}},
  issn         = {{0015-0193}},
  journal      = {{Ferroelectrics}},
  pages        = {{78--85}},
  title        = {{{LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations}}},
  doi          = {{10.1080/00150193.2013.821904}},
  volume       = {{447}},
  year         = {{2013}},
}

@article{13528,
  author       = {{George, B. M. and Behrends, J. and Schnegg, A. and Schulze, T. F. and Fehr, M. and Korte, L. and Rech, B. and Lips, K. and Rohrmüller, M. and Rauls, E. and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{0031-9007}},
  journal      = {{Physical Review Letters}},
  number       = {{13}},
  title        = {{{Atomic Structure of Interface States in Silicon Heterojunction Solar Cells}}},
  doi          = {{10.1103/physrevlett.110.136803}},
  volume       = {{110}},
  year         = {{2013}},
}

@article{13527,
  author       = {{Rohrmüller, M. and Herres-Pawlis, S. and Witte, M. and Schmidt, Wolf Gero}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  pages        = {{1035--1045}},
  title        = {{{Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory}}},
  doi          = {{10.1002/jcc.23230}},
  volume       = {{34}},
  year         = {{2013}},
}

@article{13525,
  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 for the stoichiometric material yield a dielectric function 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 the inclusion of self-energy effects in the nonlinear optical response leads to a better agreement with experiments. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components, further improving the agreement between experiments and theory.}},
  author       = {{Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}},
  issn         = {{1550-235X}},
  journal      = {{Physical Review B}},
  number       = {{19}},
  publisher    = {{American Physical Society}},
  title        = {{{Optical response of stoichiometric and congruent lithium niobate from first-principles calculations}}},
  doi          = {{10.1103/PhysRevB.87.195208}},
  volume       = {{87}},
  year         = {{2013}},
}

@article{13526,
  author       = {{Eberhard, Jens and Stoll, Ion and Brockhinke, Regina and Neumann, Beate and Stammler, Hans-Georg and Riefer, Arthur and Rauls, Eva and Schmidt, Wolf Gero and Mattay, Jochen}},
  issn         = {{1466-8033}},
  journal      = {{CrystEngComm}},
  number       = {{21}},
  title        = {{{Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview}}},
  doi          = {{10.1039/c2ce26388b}},
  volume       = {{15}},
  year         = {{2013}},
}

@article{13819,
  author       = {{Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}},
  issn         = {{0015-0193}},
  journal      = {{Ferroelectrics}},
  pages        = {{78--85}},
  title        = {{{LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations}}},
  doi          = {{10.1080/00150193.2013.821904}},
  volume       = {{447}},
  year         = {{2013}},
}

@inbook{18475,
  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.}},
  author       = {{Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}},
  booktitle    = {{High Performance Computing in Science and Engineering ‘13}},
  editor       = {{Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.}},
  isbn         = {{978-3-319-02164-5}},
  pages        = {{93--104}},
  publisher    = {{Springer}},
  title        = {{{Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations}}},
  doi          = {{10.1007/978-3-319-02165-2_8}},
  year         = {{2013}},
}

@article{13546,
  author       = {{Riefer, A. and Rauls, E. and Schmidt, Wolf Gero and Eberhard, J. and Stoll, I. and Mattay, J.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{16}},
  title        = {{{2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response}}},
  doi          = {{10.1103/physrevb.85.165202}},
  volume       = {{85}},
  year         = {{2012}},
}

@article{13545,
  author       = {{Landmann, M and Rauls, E and Schmidt, Wolf Gero}},
  issn         = {{0953-8984}},
  journal      = {{Journal of Physics: Condensed Matter}},
  title        = {{{The electronic structure and optical response of rutile, anatase and brookite TiO2}}},
  doi          = {{10.1088/0953-8984/24/19/195503}},
  volume       = {{24}},
  year         = {{2012}},
}

@article{13548,
  author       = {{Thissen, Peter and Thissen, Vera and Wippermann, Stefan and Chabal, Yves J. and Grundmeier, Guido and Schmidt, Wolf Gero}},
  issn         = {{0039-6028}},
  journal      = {{Surface Science}},
  pages        = {{902--907}},
  title        = {{{pH-dependent structure and energetics of H2O/MgO(100)}}},
  doi          = {{10.1016/j.susc.2012.01.018}},
  volume       = {{606}},
  year         = {{2012}},
}

@article{13542,
  author       = {{Thissen, Peter and Peixoto, Tatiana and Longo, Roberto C. and Peng, Weina and Schmidt, Wolf Gero and Cho, Kyeongjae and Chabal, Yves J.}},
  issn         = {{0002-7863}},
  journal      = {{Journal of the American Chemical Society}},
  pages        = {{8869--8874}},
  title        = {{{Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces}}},
  doi          = {{10.1021/ja300270w}},
  volume       = {{134}},
  year         = {{2012}},
}

@article{13543,
  author       = {{Rauls, E. and Schmidt, Wolf Gero and Pertram, T. and Wandelt, K.}},
  issn         = {{0039-6028}},
  journal      = {{Surface Science}},
  pages        = {{1120--1125}},
  title        = {{{Interplay between metal-free phthalocyanine molecules and Au(110) substrates}}},
  doi          = {{10.1016/j.susc.2012.03.010}},
  volume       = {{606}},
  year         = {{2012}},
}

@article{13560,
  author       = {{Hölscher, R. and Sanna, S. and Schmidt, Wolf Gero}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  number       = {{6}},
  pages        = {{1361--1365}},
  title        = {{{Adsorption of OH and H at the LiNbO3(0001) surface}}},
  doi          = {{10.1002/pssc.201100534}},
  volume       = {{9}},
  year         = {{2012}},
}

@article{13539,
  author       = {{Rode, S. and Hölscher, R. and Sanna, S. and Klassen, S. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{7}},
  title        = {{{Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy}}},
  doi          = {{10.1103/physrevb.86.075468}},
  volume       = {{86}},
  year         = {{2012}},
}

@article{13534,
  author       = {{Wall, Simone and Krenzer, Boris and Wippermann, Stefan and Sanna, Simone and Klasing, Friedrich and Hanisch-Blicharski, Anja and Kammler, Martin and Schmidt, Wolf Gero and Horn-von Hoegen, Michael}},
  issn         = {{0031-9007}},
  journal      = {{Physical Review Letters}},
  number       = {{18}},
  title        = {{{Atomistic Picture of Charge Density Wave Formation at Surfaces}}},
  doi          = {{10.1103/physrevlett.109.186101}},
  volume       = {{109}},
  year         = {{2012}},
}

@article{13536,
  author       = {{Riefer, Arthur and Sanna, Simone and Gavrilenko, Alexander V. and Schmidt, Wolf Gero}},
  issn         = {{0885-3010}},
  journal      = {{IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control}},
  number       = {{9}},
  pages        = {{1929--1933}},
  title        = {{{Linear and nonlinear optical response of LiNbO3 calculated from first principles}}},
  doi          = {{10.1109/tuffc.2012.2409}},
  volume       = {{59}},
  year         = {{2012}},
}

@article{13541,
  author       = {{Landmann, M. and Köhler, T. and Köppen, S. and Rauls, E. and Frauenheim, T. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{6}},
  title        = {{{Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2}}},
  doi          = {{10.1103/physrevb.86.064201}},
  volume       = {{86}},
  year         = {{2012}},
}

@article{13531,
  author       = {{Schmidt, Christian and Breuer, Tobias and Wippermann, Stefan and Schmidt, Wolf Gero and Witte, Gregor}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{24098--24106}},
  title        = {{{Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals}}},
  doi          = {{10.1021/jp307316r}},
  volume       = {{116}},
  year         = {{2012}},
}

@article{13535,
  author       = {{Sanna, S. and Schmidt, Wolf Gero}},
  issn         = {{0885-3010}},
  journal      = {{IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control}},
  number       = {{9}},
  pages        = {{1925--1928}},
  title        = {{{Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics}}},
  doi          = {{10.1109/tuffc.2012.2408}},
  volume       = {{59}},
  year         = {{2012}},
}