@article{10033, author = {{Sanna, S. and Dues, C. and Schmidt, Wolf Gero}}, issn = {{0927-0256}}, journal = {{Computational Materials Science}}, pages = {{145--150}}, title = {{{Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles}}}, doi = {{10.1016/j.commatsci.2015.03.025}}, year = {{2015}}, } @article{4332, abstract = {{LiTaO3 and LiNbO3 crystals are investigated here in a combined experimental and theoretical study that uses Raman spectroscopy in a complete set of scattering geometries and corresponding density-functional theory calculations to provide microscopic information on their vibrational properties. The Raman scattering efficiency is computed from first principles in order to univocally assign the measured Raman peaks to the calculated eigenvectors. Measured and calculated Raman spectra are shown to be in qualitative agreement and confirm the mode assignment by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)], thus finally settling a long debate. While the two crystals show rather similar vibrational properties overall, the E-TO9 mode is markedly different in the two oxides. The deviations are explained by a different anion-cation bond type in LiTaO3 and LiNbO3 crystals.}}, author = {{Sanna, Simone and Neufeld, Sergej and Rüsing, Michael and Berth, Gerhard and Zrenner, Artur and Schmidt, Wolf Gero}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{22}}, publisher = {{American Physical Society (APS)}}, title = {{{Raman scattering efficiency in LiTaO3 and LiNbO3 crystals}}}, doi = {{10.1103/physrevb.91.224302}}, volume = {{91}}, year = {{2015}}, } @article{13935, abstract = {{Recently, a new class of nonlinear systems was introduced, in which the self-trapping of fundamental and vortical localized modes in space of dimension D is supported by cubic self-repulsion with a strength growing as a function of the distance from the center, r, at any rate faster that rD. These systems support robust 2D and 3D modes which either do not exist or are unstable in other nonlinear systems. Here we demonstrate a possibility to create solitary vortices in this setting by applying a phase-imprinting torque to the ground state. Initially, a strong torque completely destroys the ground state. However, contrary to usual systems, where the destruction is irreversible, the present ones demonstrate a rapid restabilization and the creation of one or several shifted vortices orbiting the center. For the sake of comparison, we show analytically that, in the linear system with a 3D trapping potential, the action of a torque on the ground state is inefficient and creates only even-vorticity states with a small probability.}}, author = {{Driben, Rodislav and Meier, Torsten and Malomed, Boris A.}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, title = {{{Creation of vortices by torque in multidimensional media with inhomogeneous defocusing nonlinearity}}}, doi = {{10.1038/srep09420}}, volume = {{5}}, year = {{2015}}, } @inproceedings{22950, author = {{Podzimski, Reinold and Duc, Huynh T. and Meier, Torsten}}, booktitle = {{SPIE Proceedings Vol. 9361: Ultrafast Phenomena and Nanophotonics XIX}}, editor = {{Betz, Markus and Elezzabi, Abdulhakem Y. and Tsen, Kong-Thon}}, publisher = {{SPIE}}, title = {{{Time-domain calculations of shift currents in bulk GaAs}}}, doi = {{10.1117/12.2078123}}, volume = {{9361}}, year = {{2015}}, } @article{10030, abstract = {{The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches from the continuum of acoustic and lower optical phonon states. This result leads to specific heat capacites in close agreement with experimental measurements in the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence on the phonon wave vectors, especially near Γ. Integrated over all phonon modes, our results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements.}}, author = {{Friedrich, Michael and Riefer, Arthur and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}}, issn = {{1361-648X}}, journal = {{Journal of Physics: Condensed Matter}}, number = {{38}}, publisher = {{IOP Publishing}}, title = {{{Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory}}}, doi = {{10.1088/0953-8984/27/38/385402}}, volume = {{27}}, year = {{2015}}, } @article{13493, author = {{Müllegger, Stefan and Rauls, Eva and Gerstmann, Uwe and Tebi, Stefano and Serrano, Giulia and Wiespointner-Baumgarthuber, Stefan and Schmidt, Wolf Gero and Koch, Reinhold}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{22}}, title = {{{Mechanism for nuclear and electron spin excitation by radio frequency current}}}, doi = {{10.1103/physrevb.92.220418}}, volume = {{92}}, year = {{2015}}, } @article{13496, author = {{Edler, F. and Miccoli, I. and Demuth, S. and Pfnür, H. and Wippermann, S. and Lücke, A. and Schmidt, Wolf Gero and Tegenkamp, C.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{8}}, title = {{{Interwire coupling forIn(4×1)/Si(111) probed by surface transport}}}, doi = {{10.1103/physrevb.92.085426}}, volume = {{92}}, year = {{2015}}, } @article{13495, author = {{Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{260--265}}, title = {{{Diindenoperylene adsorption on Cu(111) studied with density-functional theory}}}, doi = {{10.1016/j.susc.2015.03.007}}, year = {{2015}}, } @article{13494, author = {{Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E.}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{278--281}}, title = {{{Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces}}}, doi = {{10.1016/j.susc.2015.01.013}}, year = {{2015}}, } @article{13502, author = {{Klein, C. and Vollmers, N. J. and Gerstmann, Uwe and Zahl, P. and Lükermann, D. and Jnawali, G. and Pfnür, H. and Tegenkamp, C. and Sutter, P. and Schmidt, Wolf Gero and Horn-von Hoegen, M.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{19}}, title = {{{Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films}}}, doi = {{10.1103/physrevb.91.195441}}, volume = {{91}}, year = {{2015}}, } @article{13504, author = {{Sanna, S. and Dues, C. and Schmidt, Wolf Gero}}, issn = {{0927-0256}}, journal = {{Computational Materials Science}}, pages = {{145--150}}, title = {{{Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles}}}, doi = {{10.1016/j.commatsci.2015.03.025}}, volume = {{103}}, year = {{2015}}, } @article{13500, author = {{Lücke, A. and Schmidt, Wolf Gero and Rauls, E. and Ortmann, F. and Gerstmann, Uwe}}, issn = {{1520-6106}}, journal = {{The Journal of Physical Chemistry B}}, pages = {{6481--6491}}, title = {{{Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT}}}, doi = {{10.1021/acs.jpcb.5b03615}}, volume = {{119}}, year = {{2015}}, } @article{13507, author = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Neumann, M. D. and Speiser, E. and Esser, N.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, title = {{{GaNm-plane: Atomic structure, surface bands, and optical response}}}, doi = {{10.1103/physrevb.91.035302}}, volume = {{91}}, year = {{2015}}, } @article{13498, author = {{Rohrmüller, Martin and Hoffmann, Alexander and Thierfelder, Christian and Herres-Pawlis, Sonja and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{21-22}}, pages = {{1672--1685}}, title = {{{The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†}}}, doi = {{10.1002/jcc.23983}}, volume = {{36}}, year = {{2015}}, } @article{13497, author = {{Baghbanpourasl, Amirreza and Schmidt, Wolf Gero and Denk, Mariella and Cobet, Christoph and Hohage, Michael and Zeppenfeld, Peter and Hingerl, Kurt}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{231--236}}, title = {{{Water adsorbate influence on the Cu(110) surface optical response}}}, doi = {{10.1016/j.susc.2015.07.020}}, volume = {{641}}, year = {{2015}}, } @article{22946, abstract = {{The Kane–Mele model was previously used to describe effective spin–orbit couplings (SOCs) in graphene. Here we extend this model and also incorporate curvature effects to analyze the combined influence of SOC and curvature on the band structure of carbon nanotubes (CNTs). The extended model then reproduces the chirality-dependent asymmetric electron-hole splitting for semiconducting CNTs and in the band structure for metallic CNTs shows an opening of the band gap and a change of the Fermi wave vector with spin. For chiral semiconducting CNTs with large chiral angle we show that the spin-splitting configuration of bands near the Fermi energy depends on the value of $\text{mod}(2n+m,3)$ .}}, author = {{Liu, Hong and Heinze, Dirk Florian and Thanh Duc, Huynh and Schumacher, Stefan and Meier, Torsten}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, number = {{44}}, title = {{{Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling}}}, doi = {{10.1088/0953-8984/27/44/445501}}, volume = {{27}}, year = {{2015}}, } @article{13922, author = {{Liu, Hong and Heinze, Dirk Florian and Thanh Duc, Huynh and Schumacher, Stefan and Meier, Torsten}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, number = {{44}}, title = {{{Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling}}}, doi = {{10.1088/0953-8984/27/44/445501}}, volume = {{27}}, year = {{2015}}, } @article{15860, author = {{Denis, Jean-Christophe and Schumacher, Stefan and Hedley, Gordon J. and Ruseckas, Arvydas and Morawska, Paulina O. and Wang, Yue and Allard, Sybille and Scherf, Ullrich and Turnbull, Graham A. and Samuel, Ifor D. W. and Galbraith, Ian}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{9734--9744}}, title = {{{Subpicosecond Exciton Dynamics in Polyfluorene Films from Experiment and Microscopic Theory}}}, doi = {{10.1021/acs.jpcc.5b00680}}, year = {{2015}}, } @article{15858, author = {{Tse, Y C and Chan, Chris K P and Luk, M H and Kwong, N H and Leung, P T and Binder, R and Schumacher, Stefan}}, issn = {{1367-2630}}, journal = {{New Journal of Physics}}, title = {{{A population-competition model for analyzing transverse optical patterns including optical control and structural anisotropy}}}, doi = {{10.1088/1367-2630/17/8/083054}}, year = {{2015}}, } @article{15857, author = {{Di Nuzzo, Daniele and Fontanesi, Claudio and Jones, Rebecca and Allard, Sybille and Dumsch, Ines and Scherf, Ullrich and von Hauff, Elizabeth and Schumacher, Stefan and Da Como, Enrico}}, issn = {{2041-1723}}, journal = {{Nature Communications}}, title = {{{How intermolecular geometrical disorder affects the molecular doping of donor–acceptor copolymers}}}, doi = {{10.1038/ncomms7460}}, year = {{2015}}, }