TY - JOUR AB - 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. AU - Riefer, Arthur AU - Weber, Nils AU - Mund, Johannes AU - Yakovlev, Dmitri R. AU - Bayer, Manfred AU - Schindlmayr, Arno AU - Meier, Cedrik AU - Schmidt, Wolf Gero ID - 7481 IS - 21 JF - Journal of Physics: Condensed Matter SN - 0953-8984 TI - Zn–VI quasiparticle gaps and optical spectra from many-body calculations VL - 29 ER - TY - JOUR AU - Konieczna, Dagny D. AU - Biller, Harry AU - Witte, Matthias AU - Schmidt, Wolf Gero AU - Neuba, Adam AU - Wilhelm, René ID - 13412 JF - Tetrahedron SN - 0040-4020 TI - New pyridinium based ionic dyes for the hydrogen evolution reaction ER - TY - JOUR AU - Riefer, A. AU - Schmidt, Wolf Gero ID - 13414 IS - 23 JF - Physical Review B SN - 2469-9950 TI - Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides VL - 96 ER - TY - JOUR AU - Braun, Christian AU - Hogan, Conor AU - Chandola, Sandhya AU - Esser, Norbert AU - Sanna, Simone AU - Schmidt, Wolf Gero ID - 13415 IS - 5 JF - Physical Review Materials SN - 2475-9953 TI - Si(775)-Au atomic chains: Geometry, optical properties, and spin order VL - 1 ER - TY - JOUR AB - The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples. AU - Friedrich, Michael AU - Schmidt, Wolf Gero AU - Schindlmayr, Arno AU - Sanna, Simone ID - 13416 IS - 5 JF - Physical Review Materials TI - Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory VL - 1 ER - TY - JOUR AU - Lücke, Andreas AU - Gerstmann, Uwe AU - Kühne, Thomas D. AU - Schmidt, Wolf Gero ID - 13417 JF - Journal of Computational Chemistry SN - 0192-8651 TI - Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition ER - TY - JOUR AU - Sanna, Simone AU - Schmidt, Wolf Gero ID - 13418 JF - Journal of Physics: Condensed Matter SN - 0953-8984 TI - LiNbO3 surfaces from a microscopic perspective ER - TY - JOUR AU - Frigge, T. AU - Hafke, B. AU - Witte, T. AU - Krenzer, B. AU - Streubühr, C. AU - Samad Syed, A. AU - Mikšić Trontl, V. AU - Avigo, I. AU - Zhou, P. AU - Ligges, M. AU - von der Linde, D. AU - Bovensiepen, U. AU - Horn-von Hoegen, M. AU - Wippermann, S. AU - Lücke, A. AU - Sanna, S. AU - Gerstmann, Uwe AU - Schmidt, Wolf Gero ID - 13419 JF - Nature SN - 0028-0836 TI - Optically excited structural transition in atomic wires on surfaces at the quantum limit VL - 544 ER - TY - JOUR AU - Nozaki, Daijiro AU - Schmidt, Wolf Gero ID - 13420 JF - Journal of Computational Chemistry SN - 0192-8651 TI - Current density analysis of electron transport through molecular wires in open quantum systems VL - 38 ER - TY - JOUR AU - Landmann, M. AU - Rauls, E. AU - Schmidt, Wolf Gero ID - 13421 IS - 15 JF - Physical Review B SN - 2469-9950 TI - 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 VL - 95 ER - TY - JOUR AU - Witte, Matthias AU - Rohrmüller, Martin AU - Gerstmann, Uwe AU - Henkel, Gerald AU - Schmidt, Wolf Gero AU - Herres-Pawlis, Sonja ID - 13422 JF - Journal of Computational Chemistry SN - 0192-8651 TI - [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus ER - TY - JOUR AU - Tebi, Stefano AU - Paszkiewicz, Mateusz AU - Aldahhak, Hazem AU - Allegretti, Francesco AU - Gonglach, Sabrina AU - Haas, Michael AU - Waser, Mario AU - Deimel, Peter S. AU - Aguilar, Pablo Casado AU - Zhang, Yi-Qi AU - Papageorgiou, Anthoula C. AU - Duncan, David A. AU - Barth, Johannes V. AU - Schmidt, Wolf Gero AU - Koch, Reinhold AU - Gerstmann, Uwe AU - Rauls, Eva AU - Klappenberger, Florian AU - Schöfberger, Wolfgang AU - Müllegger, Stefan ID - 13423 JF - ACS Nano SN - 1936-0851 TI - On-Surface Site-Selective Cyclization of Corrole Radicals ER - TY - JOUR AU - Aldahhak, Hazem AU - Paszkiewicz, M. AU - Allegretti, F. AU - Duncan, D. A. AU - Tebi, S. AU - Deimel, P. S. AU - Casado Aguilar, P. AU - Zhang, Y.-Q. AU - Papageorgiou, A. C. AU - Koch, R. AU - Barth, J. V. AU - Schmidt, Wolf Gero AU - Müllegger, S. AU - Schöfberger, W. AU - Klappenberger, F. AU - Rauls, E. AU - Gerstmann, Uwe ID - 13424 JF - The Journal of Physical Chemistry C SN - 1932-7447 TI - X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization VL - 121 ER - TY - JOUR AU - Rohrmüller, M. AU - Schmidt, Wolf Gero AU - Gerstmann, Uwe ID - 13425 IS - 12 JF - Physical Review B SN - 2469-9950 TI - Electron paramagnetic resonance calculations for hydrogenated Si surfaces VL - 95 ER - TY - JOUR AU - Edler, F. AU - Miccoli, I. AU - Stöckmann, J. P. AU - Pfnür, H. AU - Braun, Christian AU - Neufeld, Sergej AU - Sanna, S. AU - Schmidt, Wolf Gero AU - Tegenkamp, C. ID - 13426 IS - 12 JF - Physical Review B SN - 2469-9950 TI - Tuning the conductivity along atomic chains by selective chemisorption VL - 95 ER - TY - JOUR AU - Nozaki, Daijiro AU - Lücke, Andreas AU - Schmidt, Wolf Gero ID - 13427 JF - The Journal of Physical Chemistry Letters SN - 1948-7185 TI - Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing ER - TY - JOUR AB - The optical properties of pristine and titanium-doped LiNbO3 are modeled from first principles. The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity. AU - Friedrich, Michael AU - Schmidt, Wolf Gero AU - Schindlmayr, Arno AU - Sanna, Simone ID - 10021 IS - 3 JF - Physical Review Materials SN - 2475-9953 TI - Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory VL - 1 ER - TY - JOUR AB - We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material. AU - Schmidt, Falko AU - Landmann, Marc AU - Rauls, Eva AU - Argiolas, Nicola AU - Sanna, Simone AU - Schmidt, Wolf Gero AU - Schindlmayr, Arno ID - 10023 JF - Advances in Materials Science and Engineering SN - 1687-8434 TI - Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory VL - 2017 ER - TY - JOUR AU - Giannozzi, P AU - Andreussi, O AU - Brumme, T AU - Bunau, O AU - Buongiorno Nardelli, M AU - Calandra, M AU - Car, R AU - Cavazzoni, C AU - Ceresoli, D AU - Cococcioni, M AU - Colonna, N AU - Carnimeo, I AU - Dal Corso, A AU - de Gironcoli, S AU - Delugas, P AU - DiStasio, R A AU - Ferretti, A AU - Floris, A AU - Fratesi, G AU - Fugallo, G AU - Gebauer, R AU - Gerstmann, Uwe AU - Giustino, F AU - Gorni, T AU - Jia, J AU - Kawamura, M AU - Ko, H-Y AU - Kokalj, A AU - Küçükbenli, E AU - Lazzeri, M AU - Marsili, M AU - Marzari, N AU - Mauri, F AU - Nguyen, N L AU - Nguyen, H-V AU - Otero-de-la-Roza, A AU - Paulatto, L AU - Poncé, S AU - Rocca, D AU - Sabatini, R AU - Santra, B AU - Schlipf, M AU - Seitsonen, A P AU - Smogunov, A AU - Timrov, I AU - Thonhauser, T AU - Umari, P AU - Vast, N AU - Wu, X AU - Baroni, S ID - 13803 IS - 46 JF - Journal of Physics: Condensed Matter SN - 0953-8984 TI - Advanced capabilities for materials modelling with Quantum ESPRESSO VL - 29 ER - TY - JOUR AU - Liebhaber, M. AU - Halbig, B. AU - Bass, U. AU - Geurts, J. AU - Neufeld, Sergej AU - Sanna, S. AU - Schmidt, Wolf Gero AU - Speiser, E. AU - Räthel, J. AU - Chandola, S. AU - Esser, N. ID - 13458 IS - 23 JF - Physical Review B SN - 2469-9950 TI - Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations VL - 94 ER - TY - JOUR AB -

We report a combined experiment-theory study on low energy vibrational modes in fluorescence spectra of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) molecules.

AU - Paulheim, A. AU - Marquardt, C. AU - Sokolowski, M. AU - Hochheim, M. AU - Bredow, T. AU - Aldahhak, Hazem AU - Rauls, E. AU - Schmidt, Wolf Gero ID - 13459 JF - Physical Chemistry Chemical Physics SN - 1463-9076 TI - Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces VL - 18 ER - TY - JOUR AB - 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. AU - Riefer, Arthur AU - Friedrich, Michael AU - Sanna, Simone AU - Gerstmann, Uwe AU - Schindlmayr, Arno AU - Schmidt, Wolf Gero ID - 10024 IS - 7 JF - Physical Review B SN - 2469-9950 TI - LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects VL - 93 ER - TY - JOUR AB - 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. AU - Friedrich, Michael AU - Schindlmayr, Arno AU - Schmidt, Wolf Gero AU - Sanna, Simone ID - 10025 IS - 4 JF - Physica Status Solidi B SN - 0370-1972 TI - LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles VL - 253 ER - TY - JOUR AU - Timmer, F. AU - Oelke, R. AU - Dues, C. AU - Sanna, S. AU - Schmidt, Wolf Gero AU - Franz, M. AU - Appelfeller, S. AU - Dähne, M. AU - Wollschläger, J. ID - 13475 IS - 20 JF - Physical Review B SN - 2469-9950 TI - Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111) VL - 94 ER - TY - JOUR AU - Vollmers, Nora Jenny AU - Müller, Patrick AU - Hoffmann, Alexander AU - Herres-Pawlis, Sonja AU - Rohrmüller, Martin AU - Schmidt, Wolf Gero AU - Gerstmann, Uwe AU - Bauer, Matthias ID - 13476 JF - Inorganic Chemistry SN - 0020-1669 TI - Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State VL - 55 ER - TY - JOUR AU - Witte, Matthias AU - Grimm-Lebsanft, Benjamin AU - Goos, Arne AU - Binder, Stephan AU - Rübhausen, Michael AU - Bernard, Martin AU - Neuba, Adam AU - Gorelsky, Serge AU - Gerstmann, Uwe AU - Henkel, Gerald AU - Schmidt, Wolf Gero AU - Herres-Pawlis, Sonja ID - 13477 IS - 23-24 JF - Journal of Computational Chemistry SN - 0192-8651 TI - Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2 VL - 37 ER - TY - JOUR AU - Speiser, E. AU - Esser, N. AU - Wippermann, S. AU - Schmidt, Wolf Gero ID - 13478 IS - 7 JF - Physical Review B SN - 2469-9950 TI - Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires VL - 94 ER - TY - JOUR AU - Lücke, Andreas AU - Ortmann, Frank AU - Panhans, Michel AU - Sanna, Simone AU - Rauls, Eva AU - Gerstmann, Uwe AU - Schmidt, Wolf Gero ID - 13479 JF - The Journal of Physical Chemistry B SN - 1520-6106 TI - Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles VL - 120 ER - TY - JOUR AU - Paulheim, A. AU - Marquardt, C. AU - Aldahhak, Hazem AU - Rauls, E. AU - Schmidt, Wolf Gero AU - Sokolowski, M. ID - 13480 JF - The Journal of Physical Chemistry C SN - 1932-7447 TI - Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces VL - 10 ER - TY - JOUR AU - Jeckelmann, Eric AU - Sanna, Simone AU - Schmidt, Wolf Gero AU - Speiser, Eugen AU - Esser, Norbert ID - 13481 IS - 24 JF - Physical Review B SN - 2469-9950 TI - Grand canonical Peierls transition in In/Si(111) VL - 93 ER - TY - JOUR AU - Sanna, S. AU - Dues, C. AU - Schmidt, Wolf Gero AU - Timmer, F. AU - Wollschläger, J. AU - Franz, M. AU - Appelfeller, S. AU - Dähne, M. ID - 13485 IS - 19 JF - Physical Review B SN - 2469-9950 TI - Rare-earth silicide thin films on the Si(111) surface VL - 93 ER - TY - JOUR AU - Witte, M. AU - Gerstmann, Uwe AU - Neuba, Adam AU - Henkel, G. AU - Schmidt, Wolf Gero ID - 13487 JF - Journal of Computational Chemistry SN - 0192-8651 TI - Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2 VL - 37 ER - TY - JOUR AU - Miccoli, I. AU - Edler, F. AU - Pfnür, H. AU - Appelfeller, S. AU - Dähne, M. AU - Holtgrewe, K. AU - Sanna, S. AU - Schmidt, Wolf Gero AU - Tegenkamp, C. ID - 13488 JF - Physical Review B SN - 2469-9950 TI - Atomic size effects studied by transport in single silicide nanowires ER - TY - JOUR AU - Schöfberger, Wolfgang AU - Faschinger, Felix AU - Chattopadhyay, Samir AU - Bhakta, Snehadri AU - Mondal, Biswajit AU - Elemans, Johannes A. A. W. AU - Müllegger, Stefan AU - Tebi, Stefano AU - Koch, Reinhold AU - Klappenberger, Florian AU - Paszkiewicz, Mateusz AU - Barth, Johannes V. AU - Rauls, Eva AU - Aldahhak, Hazem AU - Schmidt, Wolf Gero AU - Dey, Abhishek ID - 13491 JF - Angewandte Chemie International Edition SN - 1433-7851 TI - A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water ER - TY - JOUR AU - Tebi, Stefano AU - Aldahhak, Hazem AU - Serrano, Giulia AU - Schöfberger, Wolfgang AU - Rauls, Eva AU - Schmidt, Wolf Gero AU - Koch, Reinhold AU - Müllegger, Stefan ID - 13492 JF - Nanotechnology SN - 0957-4484 TI - Manipulation resolves non-trivial structure of corrole monolayer on Ag(111) VL - 27 ER - TY - JOUR AB -

We report a combined experiment-theory study on low energy vibrational modes in fluorescence spectra of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) molecules.

AU - Paulheim, A. AU - Marquardt, C. AU - Sokolowski, M. AU - Hochheim, M. AU - Bredow, T. AU - Aldahhak, Hazem AU - Rauls, E. AU - Schmidt, Wolf Gero ID - 13815 JF - Physical Chemistry Chemical Physics SN - 1463-9076 TI - Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces VL - 18 ER - TY - JOUR AU - Yeom, Han Woong AU - Oh, Deok Mahn AU - Wippermann, Stefan AU - Schmidt, Wolf Gero ID - 13816 JF - ACS Nano SN - 1936-0851 TI - Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array VL - 10 ER - TY - JOUR AB - 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. AU - Rüsing, Michael AU - Sanna, Simone AU - Neufeld, Sergej AU - Berth, Gerhard AU - Schmidt, Wolf Gero AU - Zrenner, Artur AU - Yu, H. AU - Wang, Y. AU - Zhang, H. ID - 10026 JF - Physical Review B SN - 2469-9950 TI - Vibrational properties of LiNb1−xTaxO3 mixed crystals ER - TY - JOUR AB - 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. AU - Friedrich, Michael AU - Riefer, Arthur AU - Sanna, Simone AU - Schmidt, Wolf Gero AU - Schindlmayr, Arno ID - 10030 IS - 38 JF - Journal of Physics: Condensed Matter SN - 0953-8984 TI - Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory VL - 27 ER - TY - JOUR AU - Müllegger, Stefan AU - Rauls, Eva AU - Gerstmann, Uwe AU - Tebi, Stefano AU - Serrano, Giulia AU - Wiespointner-Baumgarthuber, Stefan AU - Schmidt, Wolf Gero AU - Koch, Reinhold ID - 13493 IS - 22 JF - Physical Review B SN - 1098-0121 TI - Mechanism for nuclear and electron spin excitation by radio frequency current VL - 92 ER - TY - JOUR AU - Aldahhak, Hazem AU - Schmidt, Wolf Gero AU - Rauls, E. ID - 13494 JF - Surface Science SN - 0039-6028 TI - Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces ER - TY - JOUR AU - Aldahhak, Hazem AU - Rauls, E. AU - Schmidt, Wolf Gero ID - 13495 JF - Surface Science SN - 0039-6028 TI - Diindenoperylene adsorption on Cu(111) studied with density-functional theory ER - TY - JOUR AU - Edler, F. AU - Miccoli, I. AU - Demuth, S. AU - Pfnür, H. AU - Wippermann, S. AU - Lücke, A. AU - Schmidt, Wolf Gero AU - Tegenkamp, C. ID - 13496 IS - 8 JF - Physical Review B SN - 1098-0121 TI - Interwire coupling forIn(4×1)/Si(111) probed by surface transport VL - 92 ER - TY - JOUR AU - Baghbanpourasl, Amirreza AU - Schmidt, Wolf Gero AU - Denk, Mariella AU - Cobet, Christoph AU - Hohage, Michael AU - Zeppenfeld, Peter AU - Hingerl, Kurt ID - 13497 JF - Surface Science SN - 0039-6028 TI - Water adsorbate influence on the Cu(110) surface optical response VL - 641 ER - TY - JOUR AU - Rohrmüller, Martin AU - Hoffmann, Alexander AU - Thierfelder, Christian AU - Herres-Pawlis, Sonja AU - Schmidt, Wolf Gero ID - 13498 IS - 21-22 JF - Journal of Computational Chemistry SN - 0192-8651 TI - The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations† VL - 36 ER - TY - JOUR AU - Thissen, Peter AU - Fuchs, Ehud AU - Roodenko, Katy AU - Peixoto, Tatiana AU - Batchelor, Ben AU - Smith, Dennis AU - Schmidt, Wolf Gero AU - Chabal, Yves ID - 13499 JF - The Journal of Physical Chemistry C SN - 1932-7447 TI - Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol VL - 119 ER - TY - JOUR AU - Lücke, A. AU - Schmidt, Wolf Gero AU - Rauls, E. AU - Ortmann, F. AU - Gerstmann, Uwe ID - 13500 JF - The Journal of Physical Chemistry B SN - 1520-6106 TI - Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT VL - 119 ER - TY - JOUR AU - Klein, C. AU - Vollmers, N. J. AU - Gerstmann, Uwe AU - Zahl, P. AU - Lükermann, D. AU - Jnawali, G. AU - Pfnür, H. AU - Tegenkamp, C. AU - Sutter, P. AU - Schmidt, Wolf Gero AU - Horn-von Hoegen, M. ID - 13502 IS - 19 JF - Physical Review B SN - 1098-0121 TI - Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films VL - 91 ER - TY - JOUR AB -

First-principles calculations were combined with scanning tunneling microscopy (STM) measurements to analyze the adsorption of diindenoperylene (DIP) molecules on Cu(111) surfaces.

AU - Aldahhak, Hazem AU - Matencio, S. AU - Barrena, E. AU - Ocal, C. AU - Schmidt, Wolf Gero AU - Rauls, E. ID - 13503 JF - Physical Chemistry Chemical Physics SN - 1463-9076 TI - Structure formation in diindenoperylene thin films on copper(111) VL - 17 ER - TY - JOUR AU - Sanna, S. AU - Dues, C. AU - Schmidt, Wolf Gero ID - 13504 JF - Computational Materials Science SN - 0927-0256 TI - Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles VL - 103 ER - TY - JOUR AB -

First-principles calculations were combined with scanning tunneling microscopy (STM) measurements to analyze the adsorption of diindenoperylene (DIP) molecules on Cu(111) surfaces.

AU - Aldahhak, Hazem AU - Matencio, S. AU - Barrena, E. AU - Ocal, C. AU - Schmidt, Wolf Gero AU - Rauls, E. ID - 13505 JF - Physical Chemistry Chemical Physics SN - 1463-9076 TI - Structure formation in diindenoperylene thin films on copper(111) VL - 17 ER - TY - JOUR AU - Sanson, A. AU - Zaltron, A. AU - Argiolas, N. AU - Sada, C. AU - Bazzan, M. AU - Schmidt, Wolf Gero AU - Sanna, S. ID - 13506 JF - Physical Review B SN - 1098-0121 TI - Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals VL - 91 ER - TY - JOUR AU - Landmann, M. AU - Rauls, E. AU - Schmidt, Wolf Gero AU - Neumann, M. D. AU - Speiser, E. AU - Esser, N. ID - 13507 JF - Physical Review B SN - 1098-0121 TI - GaNm-plane: Atomic structure, surface bands, and optical response VL - 91 ER - TY - JOUR AU - Neuba, Adam AU - Rohrmüller, Martin AU - Hölscher, Rebecca AU - Schmidt, Wolf Gero AU - Henkel, Gerald ID - 13818 JF - Inorganica Chimica Acta SN - 0020-1693 TI - A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry VL - 430 ER - TY - JOUR AU - Oreshnikov, I. AU - Driben, R. AU - Yulin, A. V. ID - 22947 JF - Optics Letters SN - 0146-9592 TI - Interaction of high-order solitons with external dispersive waves ER - TY - JOUR AU - Hölscher, Rebecca AU - Schmidt, Wolf Gero AU - Sanna, Simone ID - 10036 JF - The Journal of Physical Chemistry C SN - 1932-7447 TI - Modeling LiNbO3 Surfaces at Ambient Conditions ER - TY - JOUR AU - Guo, Q. AU - Paulheim, A. AU - Sokolowski, M. AU - Aldahhak, Hazem AU - Rauls, E. AU - Schmidt, Wolf Gero ID - 13508 JF - The Journal of Physical Chemistry C SN - 1932-7447 TI - Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface VL - 118 ER - TY - JOUR AU - Oh, Deok Mahn AU - Wippermann, S. AU - Schmidt, Wolf Gero AU - Yeom, Han Woong ID - 13509 IS - 15 JF - Physical Review B SN - 1098-0121 TI - Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations VL - 90 ER - TY - JOUR AU - Hoffmann, Alexander AU - Rohrmüller, Martin AU - Jesser, Anton AU - dos Santos Vieira, Ines AU - Schmidt, Wolf Gero AU - Herres-Pawlis, Sonja ID - 13510 IS - 29-30 JF - Journal of Computational Chemistry SN - 0192-8651 TI - Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II) VL - 35 ER - TY - JOUR AU - Landmann, M AU - Köhler, T AU - Rauls, E AU - Frauenheim, T AU - Schmidt, Wolf Gero ID - 13511 JF - Journal of Physics: Condensed Matter SN - 0953-8984 TI - The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides VL - 26 ER - TY - JOUR AU - Sanna, Simone AU - Schmidt, Wolf Gero AU - Thissen, Peter ID - 13512 JF - The Journal of Physical Chemistry C SN - 1932-7447 TI - Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001) VL - 118 ER - TY - JOUR AU - Gerstmann, Uwe AU - Vollmers, N. J. AU - Lücke, A. AU - Babilon, M. AU - Schmidt, Wolf Gero ID - 13513 IS - 16 JF - Physical Review B SN - 1098-0121 TI - Rashba splitting and relativistic energy shifts in In/Si(111) nanowires VL - 89 ER - TY - JOUR AU - Li, Yanlu AU - Schmidt, Wolf Gero AU - Sanna, S. ID - 13514 IS - 9 JF - Physical Review B SN - 1098-0121 TI - IntrinsicLiNbO3point defects from hybrid density functional calculations VL - 89 ER - TY - JOUR AU - Sanna, S. AU - Hölscher, R. AU - Schmidt, Wolf Gero ID - 13515 JF - Applied Surface Science SN - 0169-4332 TI - Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge ER - TY - JOUR AU - Sanna, S. AU - Schmidt, Wolf Gero AU - Rode, S. AU - Klassen, S. AU - Kühnle, A. ID - 13516 IS - 7 JF - Physical Review B SN - 1098-0121 TI - Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory VL - 89 ER - TY - CHAP AB - 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. AU - Riefer, Arthur AU - Rohrmüller, Martin AU - Landmann, Marc AU - Sanna, Simone AU - Rauls, Eva AU - Vollmers, Nora Jenny AU - Hölscher, Rebecca AU - Witte, Matthias AU - Li, Yanlu AU - Gerstmann, Uwe AU - Schindlmayr, Arno AU - Schmidt, Wolf Gero ED - Nagel, Wolfgang E. ED - Kröner, Dietmar H. ED - Resch, Michael M. ID - 18475 SN - 978-3-319-02164-5 T2 - High Performance Computing in Science and Engineering ‘13 TI - Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations ER - TY - JOUR AU - Jesser, Anton AU - Rohrmüller, Martin AU - Schmidt, Wolf Gero AU - Herres-Pawlis, Sonja ID - 13517 IS - 1-2 JF - Journal of Computational Chemistry SN - 0192-8651 TI - Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory† VL - 35 ER - TY - JOUR AU - Frigge, T. AU - Wall, S. AU - Krenzer, B. AU - Wippermann, St. AU - Sanna, S. AU - Klasing, F. AU - Hanisch-Blicharski, A. AU - Kammler, M. AU - Schmidt, Wolf Gero AU - Horn-von Hoegen, M. ID - 13518 JF - Physical Review Letters SN - 0031-9007 TI - Friggeet al.Reply: VL - 111 ER - TY - JOUR AU - Riefer, A. AU - Sanna, S. AU - Schmidt, Wolf Gero ID - 13519 JF - Ferroelectrics SN - 0015-0193 TI - LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations VL - 447 ER - TY - JOUR AU - Sanna, S. AU - Rode, S. AU - Hölscher, R. AU - Klassen, S. AU - Marutschke, C. AU - Kobayashi, K. AU - Yamada, H. AU - Schmidt, Wolf Gero AU - Kühnle, A. ID - 13521 JF - Physical Review B SN - 1098-0121 TI - Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces VL - 88 ER - TY - JOUR AU - Aldahhak, Hazem AU - Schmidt, Wolf Gero AU - Rauls, E. ID - 13522 JF - Surface Science SN - 0039-6028 TI - Adsorption of PTCDA on NaCl(100) and KCl(100) VL - 617 ER - TY - JOUR AU - Longo, Roberto C. AU - Cho, Kyeongjae AU - Schmidt, Wolf Gero AU - Chabal, Yves J. AU - Thissen, Peter ID - 13523 JF - Advanced Functional Materials SN - 1616-301X TI - Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations VL - 23 ER - TY - JOUR AB - 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. AU - Riefer, Arthur AU - Sanna, Simone AU - Schindlmayr, Arno AU - Schmidt, Wolf Gero ID - 13525 IS - 19 JF - Physical Review B SN - 1098-0121 TI - Optical response of stoichiometric and congruent lithium niobate from first-principles calculations VL - 87 ER - TY - JOUR AU - Eberhard, Jens AU - Stoll, Ion AU - Brockhinke, Regina AU - Neumann, Beate AU - Stammler, Hans-Georg AU - Riefer, Arthur AU - Rauls, Eva AU - Schmidt, Wolf Gero AU - Mattay, Jochen ID - 13526 IS - 21 JF - CrystEngComm SN - 1466-8033 TI - Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview VL - 15 ER - TY - JOUR AU - Rohrmüller, M. AU - Herres-Pawlis, S. AU - Witte, M. AU - Schmidt, Wolf Gero ID - 13527 JF - Journal of Computational Chemistry SN - 0192-8651 TI - Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory VL - 34 ER - TY - JOUR AU - George, B. M. AU - Behrends, J. AU - Schnegg, A. AU - Schulze, T. F. AU - Fehr, M. AU - Korte, L. AU - Rech, B. AU - Lips, K. AU - Rohrmüller, M. AU - Rauls, E. AU - Schmidt, Wolf Gero AU - Gerstmann, U. ID - 13528 IS - 13 JF - Physical Review Letters SN - 0031-9007 TI - Atomic Structure of Interface States in Silicon Heterojunction Solar Cells VL - 110 ER - TY - JOUR AU - Riefer, A. AU - Sanna, S. AU - Schmidt, Wolf Gero ID - 13819 JF - Ferroelectrics SN - 0015-0193 TI - LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations VL - 447 ER - TY - JOUR AB - 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. AU - Sanna, Simone AU - Riefer, A. AU - Neufeld, Sergej AU - Schmidt, Wolf Gero AU - Berth, Gerhard AU - Rüsing, Michael AU - Widhalm, A. AU - Zrenner, Artur ID - 13520 IS - 1 JF - Ferroelectrics KW - Ferroelectrics KW - vibrational properties KW - LiNbO3 KW - LiTaO3 KW - mixed crystals SN - 0015-0193 TI - Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals VL - 447 ER - TY - JOUR AU - Landmann, M. AU - Rauls, E. AU - Schmidt, Wolf Gero AU - Röppischer, Marcus AU - Cobet, Christoph AU - Esser, Norbert AU - Schupp, Thorsten AU - As, Donat J. AU - Feneberg, Martin AU - Goldhahn, Rüdiger ID - 13524 IS - 19 JF - Physical Review B SN - 1098-0121 TI - Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN VL - 87 ER - TY - JOUR AU - Schmidt, Christian AU - Breuer, Tobias AU - Wippermann, Stefan AU - Schmidt, Wolf Gero AU - Witte, Gregor ID - 13531 JF - The Journal of Physical Chemistry C SN - 1932-7447 TI - Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals VL - 116 ER - TY - JOUR AU - Wall, Simone AU - Krenzer, Boris AU - Wippermann, Stefan AU - Sanna, Simone AU - Klasing, Friedrich AU - Hanisch-Blicharski, Anja AU - Kammler, Martin AU - Schmidt, Wolf Gero AU - Horn-von Hoegen, Michael ID - 13534 IS - 18 JF - Physical Review Letters SN - 0031-9007 TI - Atomistic Picture of Charge Density Wave Formation at Surfaces VL - 109 ER - TY - JOUR AU - Sanna, S. AU - Schmidt, Wolf Gero ID - 13535 IS - 9 JF - IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control SN - 0885-3010 TI - Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics VL - 59 ER - TY - JOUR AU - Riefer, Arthur AU - Sanna, Simone AU - Gavrilenko, Alexander V. AU - Schmidt, Wolf Gero ID - 13536 IS - 9 JF - IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control SN - 0885-3010 TI - Linear and nonlinear optical response of LiNbO3 calculated from first principles VL - 59 ER - TY - JOUR AU - Riefer, A. AU - Sanna, S. AU - Schmidt, Wolf Gero ID - 13538 IS - 12 JF - Physical Review B SN - 1098-0121 TI - Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces VL - 86 ER - TY - JOUR AU - Rode, S. AU - Hölscher, R. AU - Sanna, S. AU - Klassen, S. AU - Kobayashi, K. AU - Yamada, H. AU - Schmidt, Wolf Gero AU - Kühnle, A. ID - 13539 IS - 7 JF - Physical Review B SN - 1098-0121 TI - Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy VL - 86 ER - TY - JOUR AU - Landmann, M. AU - Köhler, T. AU - Köppen, S. AU - Rauls, E. AU - Frauenheim, T. AU - Schmidt, Wolf Gero ID - 13541 IS - 6 JF - Physical Review B SN - 1098-0121 TI - Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2 VL - 86 ER - TY - JOUR AU - Thissen, Peter AU - Peixoto, Tatiana AU - Longo, Roberto C. AU - Peng, Weina AU - Schmidt, Wolf Gero AU - Cho, Kyeongjae AU - Chabal, Yves J. ID - 13542 JF - Journal of the American Chemical Society SN - 0002-7863 TI - Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces VL - 134 ER - TY - JOUR AU - Rauls, E. AU - Schmidt, Wolf Gero AU - Pertram, T. AU - Wandelt, K. ID - 13543 JF - Surface Science SN - 0039-6028 TI - Interplay between metal-free phthalocyanine molecules and Au(110) substrates VL - 606 ER - TY - JOUR AU - Landmann, M AU - Rauls, E AU - Schmidt, Wolf Gero ID - 13545 JF - Journal of Physics: Condensed Matter SN - 0953-8984 TI - The electronic structure and optical response of rutile, anatase and brookite TiO2 VL - 24 ER - TY - JOUR AU - Riefer, A. AU - Rauls, E. AU - Schmidt, Wolf Gero AU - Eberhard, J. AU - Stoll, I. AU - Mattay, J. ID - 13546 IS - 16 JF - Physical Review B SN - 1098-0121 TI - 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response VL - 85 ER - TY - JOUR AU - Thissen, Peter AU - Thissen, Vera AU - Wippermann, Stefan AU - Chabal, Yves J. AU - Grundmeier, Guido AU - Schmidt, Wolf Gero ID - 13548 JF - Surface Science SN - 0039-6028 TI - pH-dependent structure and energetics of H2O/MgO(100) VL - 606 ER - TY - JOUR AU - Hölscher, R. AU - Sanna, S. AU - Schmidt, Wolf Gero ID - 13560 IS - 6 JF - physica status solidi (c) SN - 1862-6351 TI - Adsorption of OH and H at the LiNbO3(0001) surface VL - 9 ER - TY - JOUR AU - Schmidt, Wolf Gero AU - Wippermann, S. AU - Sanna, S. AU - Babilon, M. AU - Vollmers, N. J. AU - Gerstmann, Uwe ID - 13820 IS - 2 JF - physica status solidi (b) SN - 0370-1972 TI - In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition VL - 249 ER - TY - JOUR AB - Results of atomistic simulations aimed at understanding precipitation of the highly attractive wide band gap semiconductor material silicon carbide in silicon are presented. The study involves a systematic investigation of intrinsic and carbon-related defects as well as defect combinations and defect migration by both, quantummechanical first-principles as well as empirical potential methods. Comparing formation and activation energies, ground-state structures of defects and defect combinations as well as energetically favorable agglomeration of defects are predicted. Moreover, accurate ab initio calculations unveil limitations of the analytical method based on a Tersoff-like bond order potential. A work-around is proposed in order to subsequently apply the highly efficient technique on large structures not accessible by first-principles methods. The outcome of both types of simulation provides a basic microscopic understanding of defect formation and structural evolution particularly at non-equilibrium conditions strongly deviated from the ground state as commonly found in SiC growth processes. A possible precipitation mechanism, which conforms well to experimental findings and clarifies contradictory views present in the literature is outlined. AU - Zirkelbach, F. AU - Stritzker, B. AU - Nordlund, K. AU - Schmidt, Wolf Gero AU - Rauls, E. AU - Lindner, Jörg K. N. ID - 4136 IS - 10-11 JF - physica status solidi (c) SN - 1862-6351 TI - First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon VL - 9 ER - TY - JOUR AU - Berth, Gerhard AU - Hahn, Wjatscheslaw AU - Wiedemeier, Volker AU - Zrenner, Artur AU - Sanna, Simone AU - Schmidt, Wolf Gero ID - 13561 JF - Ferroelectrics SN - 0015-0193 TI - Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy VL - 420 ER - TY - JOUR AU - Schmidt, Wolf Gero AU - Babilon, M. AU - Thierfelder, C. AU - Sanna, S. AU - Wippermann, S. ID - 13563 IS - 11 JF - Physical Review B SN - 1098-0121 TI - Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array VL - 84 ER - TY - JOUR AU - dos Santos, L. S. AU - Schmidt, Wolf Gero AU - Rauls, E. ID - 13564 IS - 11 JF - Physical Review B SN - 1098-0121 TI - Group-VII point defects in ZnSe VL - 84 ER - TY - JOUR AU - Müllegger, Stefan AU - Schöfberger, Wolfgang AU - Rashidi, Mohammad AU - Lengauer, Thomas AU - Klappenberger, Florian AU - Diller, Katharina AU - Kara, Kamuran AU - Barth, Johannes V. AU - Rauls, Eva AU - Schmidt, Wolf Gero AU - Koch, Reinhold ID - 13565 IS - 8 JF - ACS Nano SN - 1936-0851 TI - Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System VL - 5 ER - TY - JOUR AU - Hoehne, Felix AU - Lu, Jinming AU - Stegner, Andre R. AU - Stutzmann, Martin AU - Brandt, Martin S. AU - Rohrmüller, Martin AU - Schmidt, Wolf Gero AU - Gerstmann, Uwe ID - 13566 IS - 19 JF - Physical Review Letters SN - 0031-9007 TI - Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures VL - 106 ER - TY - JOUR AU - Konopka, A. AU - Greulich-Weber, S. AU - Dierolf, V. AU - Jiang, H.X. AU - Gerstmann, Uwe AU - Rauls, E. AU - Sanna, S. AU - Schmidt, Wolf Gero ID - 13567 JF - Optical Materials SN - 0925-3467 TI - Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors VL - 33 ER -