@article{13423, author = {{Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and Papageorgiou, Anthoula C. and Duncan, David A. and Barth, Johannes V. and Schmidt, Wolf Gero and Koch, Reinhold and Gerstmann, Uwe and Rauls, Eva and Klappenberger, Florian and Schöfberger, Wolfgang and Müllegger, Stefan}}, issn = {{1936-0851}}, journal = {{ACS Nano}}, pages = {{3383--3391}}, title = {{{On-Surface Site-Selective Cyclization of Corrole Radicals}}}, doi = {{10.1021/acsnano.7b00766}}, year = {{2017}}, } @article{13425, author = {{Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{12}}, title = {{{Electron paramagnetic resonance calculations for hydrogenated Si surfaces}}}, doi = {{10.1103/physrevb.95.125310}}, volume = {{95}}, year = {{2017}}, } @article{13419, author = {{Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and von der Linde, D. and Bovensiepen, U. and Horn-von Hoegen, M. and Wippermann, S. and Lücke, A. and Sanna, S. and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{0028-0836}}, journal = {{Nature}}, pages = {{207--211}}, title = {{{Optically excited structural transition in atomic wires on surfaces at the quantum limit}}}, doi = {{10.1038/nature21432}}, volume = {{544}}, year = {{2017}}, } @article{13422, author = {{Witte, Matthias and Rohrmüller, Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1752--1761}}, title = {{{[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus}}}, doi = {{10.1002/jcc.24798}}, year = {{2017}}, } @article{13417, author = {{Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{2276--2282}}, title = {{{Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}}}, doi = {{10.1002/jcc.24878}}, year = {{2017}}, } @article{13803, author = {{Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and Colonna, N and Carnimeo, I and Dal Corso, A and de Gironcoli, S and Delugas, P and DiStasio, R A and Ferretti, A and Floris, A and Fratesi, G and Fugallo, G and Gebauer, R and Gerstmann, Uwe and Giustino, F and Gorni, T and Jia, J and Kawamura, M and Ko, H-Y and Kokalj, A and Küçükbenli, E and Lazzeri, M and Marsili, M and Marzari, N and Mauri, F and Nguyen, N L and Nguyen, H-V and Otero-de-la-Roza, A and Paulatto, L and Poncé, S and Rocca, D and Sabatini, R and Santra, B and Schlipf, M and Seitsonen, A P and Smogunov, A and Timrov, I and Thonhauser, T and Umari, P and Vast, N and Wu, X and Baroni, S}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, number = {{46}}, title = {{{Advanced capabilities for materials modelling with Quantum ESPRESSO}}}, doi = {{10.1088/1361-648x/aa8f79}}, volume = {{29}}, year = {{2017}}, } @article{10024, abstract = {{The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band.}}, author = {{Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}}, issn = {{2469-9969}}, journal = {{Physical Review B}}, number = {{7}}, publisher = {{American Physical Society}}, title = {{{LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects}}}, doi = {{10.1103/PhysRevB.93.075205}}, volume = {{93}}, year = {{2016}}, } @article{13476, author = {{Vollmers, Nora Jenny and Müller, Patrick and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe and Bauer, Matthias}}, issn = {{0020-1669}}, journal = {{Inorganic Chemistry}}, pages = {{11694--11706}}, title = {{{Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State}}}, doi = {{10.1021/acs.inorgchem.6b01704}}, volume = {{55}}, year = {{2016}}, } @article{13477, author = {{Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{23-24}}, pages = {{2181--2192}}, title = {{{Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2}}}, doi = {{10.1002/jcc.24439}}, volume = {{37}}, year = {{2016}}, } @article{13479, author = {{Lücke, Andreas and Ortmann, Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{1520-6106}}, journal = {{The Journal of Physical Chemistry B}}, pages = {{5572--5580}}, title = {{{Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles}}}, doi = {{10.1021/acs.jpcb.6b03598}}, volume = {{120}}, year = {{2016}}, } @article{13487, author = {{Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1005--1018}}, title = {{{Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}}}, doi = {{10.1002/jcc.24289}}, volume = {{37}}, year = {{2016}}, } @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{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{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{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{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}}, } @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{13820, author = {{Schmidt, Wolf Gero and Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann, Uwe}}, issn = {{0370-1972}}, journal = {{physica status solidi (b)}}, number = {{2}}, pages = {{343--359}}, title = {{{In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition}}}, doi = {{10.1002/pssb.201100457}}, volume = {{249}}, year = {{2012}}, } @article{13566, author = {{Hoehne, Felix and Lu, Jinming and Stegner, Andre R. and Stutzmann, Martin and Brandt, Martin S. and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, number = {{19}}, title = {{{Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures}}}, doi = {{10.1103/physrevlett.106.196101}}, volume = {{106}}, year = {{2011}}, } @article{13567, author = {{Konopka, A. and Greulich-Weber, S. and Dierolf, V. and Jiang, H.X. and Gerstmann, Uwe and Rauls, E. and Sanna, S. and Schmidt, Wolf Gero}}, issn = {{0925-3467}}, journal = {{Optical Materials}}, pages = {{1041--1044}}, title = {{{Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors}}}, doi = {{10.1016/j.optmat.2010.12.005}}, volume = {{33}}, year = {{2011}}, }