@article{13421, author = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{15}}, title = {{{Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}}}, doi = {{10.1103/physrevb.95.155310}}, volume = {{95}}, year = {{2017}}, } @article{13415, author = {{Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero}}, issn = {{2475-9953}}, journal = {{Physical Review Materials}}, number = {{5}}, title = {{{Si(775)-Au atomic chains: Geometry, optical properties, and spin order}}}, doi = {{10.1103/physrevmaterials.1.055002}}, volume = {{1}}, 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{13414, author = {{Riefer, A. and Schmidt, Wolf Gero}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{23}}, title = {{{Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides}}}, doi = {{10.1103/physrevb.96.235206}}, volume = {{96}}, year = {{2017}}, } @article{13420, author = {{Nozaki, Daijiro and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1685--1692}}, title = {{{Current density analysis of electron transport through molecular wires in open quantum systems}}}, doi = {{10.1002/jcc.24812}}, volume = {{38}}, year = {{2017}}, } @article{13418, author = {{Sanna, Simone and Schmidt, Wolf Gero}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, title = {{{LiNbO3 surfaces from a microscopic perspective}}}, doi = {{10.1088/1361-648x/aa818d}}, year = {{2017}}, } @article{13412, author = {{Konieczna, Dagny D. and Biller, Harry and Witte, Matthias and Schmidt, Wolf Gero and Neuba, Adam and Wilhelm, René}}, issn = {{0040-4020}}, journal = {{Tetrahedron}}, pages = {{142--149}}, title = {{{New pyridinium based ionic dyes for the hydrogen evolution reaction}}}, doi = {{10.1016/j.tet.2017.11.053}}, year = {{2017}}, } @article{7481, abstract = {{The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the G0W0 (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.}}, author = {{Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev, Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt, Wolf Gero}}, issn = {{1361-648X}}, journal = {{Journal of Physics: Condensed Matter}}, number = {{21}}, publisher = {{IOP Publishing}}, title = {{{Zn–VI quasiparticle gaps and optical spectra from many-body calculations}}}, doi = {{10.1088/1361-648x/aa6b2a}}, volume = {{29}}, year = {{2017}}, } @article{10026, abstract = {{Congruent lithium niobate and lithium tantalate mixed crystals have been grown over the complete compositional range with the Czochralski method. The structural and vibrational properties of the mixed crystals are studied extensively by x-ray diffraction measurements, Raman spectroscopy, and density functional theory. The measured lattice parameters and vibrational frequencies are in good agreement with our theoretical predictions. The observed dependence of the Raman frequencies on the crystal composition is discussed on the basis of the calculated phonon displacement patterns. The phononic contribution to the static dielectric tensor is calculated by means of the generalized Lyddane-Sachs-Teller relation. Due to the pronounced dependence of the optical response on the Ta concentration, lithium niobate tantalate mixed crystals represent a perfect model system to study the properties of uniaxial mixed ferroelectric materials for application in integrated optics.}}, author = {{Rüsing, Michael and Sanna, Simone and Neufeld, Sergej and Berth, Gerhard and Schmidt, Wolf Gero and Zrenner, Artur and Yu, H. and Wang, Y. and Zhang, H.}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, title = {{{Vibrational properties of LiNb1−xTaxO3 mixed crystals}}}, doi = {{10.1103/physrevb.93.184305}}, year = {{2016}}, } @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{10025, abstract = {{The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are calculated within density‐functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic‐mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order‐disorder type phase transition.}}, author = {{Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}}, issn = {{1521-3951}}, journal = {{Physica Status Solidi B}}, number = {{4}}, pages = {{683--689}}, publisher = {{Wiley-VCH}}, title = {{{LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}}}, doi = {{10.1002/pssb.201552576}}, volume = {{253}}, year = {{2016}}, } @article{13492, author = {{Tebi, Stefano and Aldahhak, Hazem and Serrano, Giulia and Schöfberger, Wolfgang and Rauls, Eva and Schmidt, Wolf Gero and Koch, Reinhold and Müllegger, Stefan}}, issn = {{0957-4484}}, journal = {{Nanotechnology}}, title = {{{Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)}}}, doi = {{10.1088/0957-4484/27/2/025704}}, volume = {{27}}, year = {{2016}}, } @article{13491, author = {{Schöfberger, Wolfgang and Faschinger, Felix and Chattopadhyay, Samir and Bhakta, Snehadri and Mondal, Biswajit and Elemans, Johannes A. A. W. and Müllegger, Stefan and Tebi, Stefano and Koch, Reinhold and Klappenberger, Florian and Paszkiewicz, Mateusz and Barth, Johannes V. and Rauls, Eva and Aldahhak, Hazem and Schmidt, Wolf Gero and Dey, Abhishek}}, issn = {{1433-7851}}, journal = {{Angewandte Chemie International Edition}}, pages = {{2350--2355}}, title = {{{A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water}}}, doi = {{10.1002/anie.201508404}}, 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{13480, author = {{Paulheim, A. and Marquardt, C. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero and Sokolowski, M.}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{11926--11937}}, title = {{{Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces}}}, doi = {{10.1021/acs.jpcc.6b01956}}, volume = {{10}}, year = {{2016}}, } @article{13485, author = {{Sanna, S. and Dues, C. and Schmidt, Wolf Gero and Timmer, F. and Wollschläger, J. and Franz, M. and Appelfeller, S. and Dähne, M.}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{19}}, title = {{{Rare-earth silicide thin films on the Si(111) surface}}}, doi = {{10.1103/physrevb.93.195407}}, volume = {{93}}, 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}}, }