@article{13510, author = {{Hoffmann, Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{29-30}}, pages = {{2146--2161}}, title = {{{Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)}}}, doi = {{10.1002/jcc.23740}}, volume = {{35}}, year = {{2014}}, } @article{13509, author = {{Oh, Deok Mahn and Wippermann, S. and Schmidt, Wolf Gero and Yeom, Han Woong}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{15}}, title = {{{Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations}}}, doi = {{10.1103/physrevb.90.155432}}, volume = {{90}}, year = {{2014}}, } @article{13511, author = {{Landmann, M and Köhler, T and Rauls, E and Frauenheim, T and Schmidt, Wolf Gero}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, title = {{{The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides}}}, doi = {{10.1088/0953-8984/26/25/253201}}, volume = {{26}}, year = {{2014}}, } @article{13513, author = {{Gerstmann, Uwe and Vollmers, N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{16}}, title = {{{Rashba splitting and relativistic energy shifts in In/Si(111) nanowires}}}, doi = {{10.1103/physrevb.89.165431}}, volume = {{89}}, year = {{2014}}, } @article{13516, author = {{Sanna, S. and Schmidt, Wolf Gero and Rode, S. and Klassen, S. and Kühnle, A.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{7}}, title = {{{Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory}}}, doi = {{10.1103/physrevb.89.075403}}, volume = {{89}}, year = {{2014}}, } @article{13515, author = {{Sanna, S. and Hölscher, R. and Schmidt, Wolf Gero}}, issn = {{0169-4332}}, journal = {{Applied Surface Science}}, pages = {{70--78}}, title = {{{Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge}}}, doi = {{10.1016/j.apsusc.2014.01.104}}, year = {{2014}}, } @article{13508, author = {{Guo, Q. and Paulheim, A. and Sokolowski, M. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{29911--29918}}, title = {{{Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface}}}, doi = {{10.1021/jp509663s}}, volume = {{118}}, year = {{2014}}, } @article{15864, abstract = {{Starting from the extended Su-Schrieffer-Heeger model, multiband semiconductor Bloch equations are formulated in momentum space and applied to the analysis of the linear optical response of semiconducting carbon nanotubes (SCNTs). This formalism includes the coupling of electron-hole pair excitations between different valence and conduction bands, originating from the electron-hole Coulomb attraction. The influence of these couplings, which are referred to as nondiagonal interband Coulomb interaction (NDI-CI), on the linear excitonic absorption spectra is investigated and discussed for light fields polarized parallel to the tube direction. The results show that the intervalley NDI-CI leads to a significant increase of the band gap and a decrease of the exciton binding energy that results in a blueshift of the lowest-frequency excitonic absorption peak. The strength of these effects depends on the symmetry of the SCNT. Furthermore, for zigzag SCNTs with higher symmetry other nonintervalley NDI-CI terms also affect the spectral positions of excitonic absorption peaks.}}, author = {{Liu, Hong and Schumacher, Stefan and Meier, Torsten}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{15}}, title = {{{Influence of Coulomb-induced band couplings on linear excitonic absorption spectra of semiconducting carbon nanotubes}}}, doi = {{10.1103/physrevb.89.155407}}, volume = {{89}}, year = {{2014}}, } @inproceedings{15865, author = {{Lewandowski, P. and Ardizzone, V. and Tse, Y. C. and Kwong, N. H. and Luk, M. H. and Lücke, A. and Abbarchi, M. and Bloch, J. and Baudin, E. and Galopin, E. and Lemaître, A. and Leung, P. T. and Roussignol, Ph. and Binder, R. and Tignon, J. and Schumacher, Stefan}}, booktitle = {{Ultrafast Phenomena and Nanophotonics XVIII}}, editor = {{Betz, Markus and Elezzabi, Abdulhakem Y. and Song, Jin-Joo and Tsen, Kong-Thon}}, title = {{{Formation and control of transverse patterns in a quantum fluid of microcavity polaritons}}}, doi = {{10.1117/12.2037174}}, year = {{2014}}, } @article{15863, author = {{Vollbrecht, Joachim and Bock, Harald and Wiebeler, Christian and Schumacher, Stefan and Kitzerow, Heinz-Siegfried}}, issn = {{0947-6539}}, journal = {{Chemistry - A European Journal}}, pages = {{12026--12031}}, title = {{{Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties}}}, doi = {{10.1002/chem.201403287}}, year = {{2014}}, } @article{15861, author = {{Riesen, Hans and Wiebeler, Christian and Schumacher, Stefan}}, issn = {{1089-5639}}, journal = {{The Journal of Physical Chemistry A}}, pages = {{5189--5195}}, title = {{{Optical Spectroscopy of Graphene Quantum Dots: The Case of C132}}}, doi = {{10.1021/jp502753a}}, year = {{2014}}, } @article{15862, author = {{Wiebeler, Christian and Schumacher, Stefan}}, issn = {{1089-5639}}, journal = {{The Journal of Physical Chemistry A}}, pages = {{7816--7823}}, title = {{{Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type}}}, doi = {{10.1021/jp506316w}}, year = {{2014}}, } @article{13520, abstract = {{Atomistic simulations in the framework of the density functional theory have been used to model morphologic and vibrational properties of lithium niobate–lithium tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters such as the crystal volume and the lattice parameters a and c vary roughly linearly from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior. Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes become harder with increasing Nb concentration. TO3 becomes softer with increasing Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes are characterized by a pronounced stoichiometry dependence. Frequency shifts as large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore, spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy), can be employed for a direct and non-destructive determination of the crystal composition.}}, author = {{Sanna, Simone and Riefer, A. and Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael and Widhalm, A. and Zrenner, Artur}}, issn = {{0015-0193}}, journal = {{Ferroelectrics}}, keywords = {{Ferroelectrics, vibrational properties, LiNbO3, LiTaO3, mixed crystals}}, number = {{1}}, pages = {{63--68}}, title = {{{Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}}}, doi = {{10.1080/00150193.2013.821893}}, volume = {{447}}, year = {{2013}}, } @article{13517, author = {{Jesser, Anton and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{1-2}}, pages = {{1--17}}, title = {{{Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†}}}, doi = {{10.1002/jcc.23449}}, volume = {{35}}, year = {{2013}}, } @article{13521, author = {{Sanna, S. and Rode, S. and Hölscher, R. and Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, title = {{{Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces}}}, doi = {{10.1103/physrevb.88.115422}}, volume = {{88}}, year = {{2013}}, } @article{13522, author = {{Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E.}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{242--248}}, title = {{{Adsorption of PTCDA on NaCl(100) and KCl(100)}}}, doi = {{10.1016/j.susc.2013.08.003}}, volume = {{617}}, 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}}, }