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.
}}, author = {{Paulheim, A. and Marquardt, C. and Sokolowski, M. and Hochheim, M. and Bredow, T. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{32891--32902}}, title = {{{Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces}}}, doi = {{10.1039/c6cp05661j}}, volume = {{18}}, year = {{2016}}, } @article{13475, author = {{Timmer, F. and Oelke, R. and Dues, C. and Sanna, S. and Schmidt, Wolf Gero and Franz, M. and Appelfeller, S. and Dähne, M. and Wollschläger, J.}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{20}}, title = {{{Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)}}}, doi = {{10.1103/physrevb.94.205431}}, volume = {{94}}, year = {{2016}}, } @article{13815, abstract = {{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.
}}, author = {{Paulheim, A. and Marquardt, C. and Sokolowski, M. and Hochheim, M. and Bredow, T. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{32891--32902}}, title = {{{Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces}}}, doi = {{10.1039/c6cp05661j}}, volume = {{18}}, year = {{2016}}, } @article{13816, author = {{Yeom, Han Woong and Oh, Deok Mahn and Wippermann, Stefan and Schmidt, Wolf Gero}}, issn = {{1936-0851}}, journal = {{ACS Nano}}, pages = {{810--814}}, title = {{{Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array}}}, doi = {{10.1021/acsnano.5b05925}}, volume = {{10}}, year = {{2016}}, } @article{10027, 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}}, year = {{2015}}, } @article{10029, author = {{Braun, Christian and Sanna, Simone and Schmidt, Wolf Gero}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{9342--9346}}, title = {{{Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces}}}, doi = {{10.1021/acs.jpcc.5b00894}}, year = {{2015}}, } @article{10031, author = {{Li, Yanlu and Schmidt, Wolf Gero and Sanna, Simone}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, title = {{{Defect complexes in congruentLiNbO3and their optical signatures}}}, doi = {{10.1103/physrevb.91.174106}}, year = {{2015}}, } @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{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}}, }