@article{62930,
  author       = {{Schumacher, Stefan and Galbraith, Ian and Ruseckas, Arvydas and Turnbull, Graham A. and Samuel, Ifor D. W.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{24}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach}}},
  doi          = {{10.1103/physrevb.81.245407}},
  volume       = {{81}},
  year         = {{2010}},
}

@article{13839,
  author       = {{Blankenburg, S. and Schmidt, Wolf Gero}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  number       = {{2}},
  pages        = {{415--417}},
  title        = {{{Temperature dependent stability of self-assembled molecular rows}}},
  doi          = {{10.1002/pssc.200982460}},
  volume       = {{7}},
  year         = {{2010}},
}

@article{13838,
  author       = {{Sanna, Simone and Schmidt, Wolf Gero}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  number       = {{7-8}},
  pages        = {{2272--2274}},
  title        = {{{GaN growth on LiNbO3 (0001) - a first-principles simulation}}},
  doi          = {{10.1002/pssc.200983649}},
  volume       = {{7}},
  year         = {{2010}},
}

@article{13837,
  abstract     = {{<jats:p>In non-annealed 6H-SiC samples that were electron irradiated at room temperature, a new EPR signal due to a S=1 defect center with exceptionally large zero-field splitting (D = +652•10-4 cm-1) has been observed under illumination. A positive sign of D demonstrates that the spin-orbit contribution to the zero-field splitting exceeds by far that of the spin-spin interaction. A principal axis of the fine structure tilted by 59° against the crystal c-axis as well as the exceptionally high zero-field splitting D can be qualitatively understood by the occurrence of additional close-lying defect levels in defect clusters resulting in comparatively large second-order spin-orbit coup¬ling. A tentative assignment to vacancy clusters is supported by the observed annealing behavior.  </jats:p>}},
  author       = {{Scholle, Andreas and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{1662-9752}},
  journal      = {{Materials Science Forum}},
  pages        = {{403--406}},
  title        = {{{Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC}}},
  doi          = {{10.4028/www.scientific.net/msf.645-648.403}},
  volume       = {{645-648}},
  year         = {{2010}},
}

@article{13843,
  author       = {{Wippermann, S. and Schmidt, Wolf Gero and Thissen, P. and Grundmeier, Guido}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  number       = {{2}},
  pages        = {{137--140}},
  title        = {{{Dissociative and molecular adsorption of water onα-Al2O3(0001)}}},
  doi          = {{10.1002/pssc.200982423}},
  volume       = {{7}},
  year         = {{2010}},
}

@article{13836,
  author       = {{Rauls, E. and Blankenburg, S. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{12}},
  title        = {{{Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)}}},
  doi          = {{10.1103/physrevb.81.125401}},
  volume       = {{81}},
  year         = {{2010}},
}

@article{13842,
  author       = {{Sanna, Simone and Gavrilenko, Alexander V. and Schmidt, Wolf Gero}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  number       = {{2}},
  pages        = {{145--148}},
  title        = {{{Ab initio investigation of the LiNbO3(0001) surface}}},
  doi          = {{10.1002/pssc.200982456}},
  volume       = {{7}},
  year         = {{2010}},
}

@article{13841,
  author       = {{Blankenburg, S. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  number       = {{2}},
  pages        = {{153--156}},
  title        = {{{The physics of highly ordered molecular rows}}},
  doi          = {{10.1002/pssc.200982459}},
  volume       = {{7}},
  year         = {{2010}},
}

@article{13835,
  author       = {{Scholle, A. and Greulich-Weber, S. and As, Donat Josef and Mietze, Ch. and Son, N. T. and Hemmingsson, C. and Monemar, B. and Janzén, E. and Gerstmann, Uwe and Sanna, S. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{0370-1972}},
  journal      = {{physica status solidi (b)}},
  number       = {{7}},
  pages        = {{1728--1731}},
  title        = {{{Magnetic characterization of conductance electrons in GaN}}},
  doi          = {{10.1002/pssb.200983582}},
  volume       = {{247}},
  year         = {{2010}},
}

@article{13831,
  author       = {{Speiser, E. and Chandola, S. and Hinrichs, K. and Gensch, M. and Cobet, C. and Wippermann, S. and Schmidt, Wolf Gero and Bechstedt, F. and Richter, W. and Fleischer, K. and McGilp, J. F. and Esser, N.}},
  issn         = {{0370-1972}},
  journal      = {{physica status solidi (b)}},
  number       = {{8}},
  pages        = {{2033--2039}},
  title        = {{{Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy}}},
  doi          = {{10.1002/pssb.200983961}},
  volume       = {{247}},
  year         = {{2010}},
}

@article{13832,
  author       = {{Thierfelder, C. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{11}},
  title        = {{{First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)}}},
  doi          = {{10.1103/physrevb.82.115402}},
  volume       = {{82}},
  year         = {{2010}},
}

@article{13829,
  author       = {{Krivosheeva, A.V. and Sanna, S. and Schmidt, Wolf Gero}},
  issn         = {{0927-0256}},
  journal      = {{Computational Materials Science}},
  number       = {{4}},
  pages        = {{895--898}},
  title        = {{{First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2)}}},
  doi          = {{10.1016/j.commatsci.2010.06.043}},
  volume       = {{49}},
  year         = {{2010}},
}

@article{13827,
  author       = {{Wippermann, S. and Schmidt, Wolf Gero}},
  issn         = {{0031-9007}},
  journal      = {{Physical Review Letters}},
  number       = {{12}},
  title        = {{{Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array}}},
  doi          = {{10.1103/physrevlett.105.126102}},
  volume       = {{105}},
  year         = {{2010}},
}

@article{13828,
  author       = {{Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Lindner, J. K. N. and Schmidt, Wolf Gero and Rauls, E.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{9}},
  title        = {{{Defects in carbon implanted silicon calculated by classical potentials and first-principles methods}}},
  doi          = {{10.1103/physrevb.82.094110}},
  volume       = {{82}},
  year         = {{2010}},
}

@article{13833,
  author       = {{Sanna, Simone and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{21}},
  title        = {{{Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory}}},
  doi          = {{10.1103/physrevb.81.214116}},
  volume       = {{81}},
  year         = {{2010}},
}

@article{13830,
  author       = {{Rauls, E. and Wiebe, J. and Schmidt, Wolf Gero}},
  issn         = {{0022-0248}},
  journal      = {{Journal of Crystal Growth}},
  pages        = {{2892--2895}},
  title        = {{{Understanding the cubic AlN growth plane from first principles}}},
  doi          = {{10.1016/j.jcrysgro.2010.07.027}},
  volume       = {{312}},
  year         = {{2010}},
}

@article{13834,
  author       = {{Sanna, Simone and Schmidt, Wolf Gero}},
  issn         = {{0169-4332}},
  journal      = {{Applied Surface Science}},
  pages        = {{5740--5743}},
  title        = {{{GaN/LiNbO3 (0001) interface formation calculated from first-principles}}},
  doi          = {{10.1016/j.apsusc.2010.03.098}},
  volume       = {{256}},
  year         = {{2010}},
}

@article{13826,
  author       = {{Blankenburg, S. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{1948-7185}},
  journal      = {{The Journal of Physical Chemistry Letters}},
  pages        = {{3266--3270}},
  title        = {{{Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization}}},
  doi          = {{10.1021/jz101389u}},
  volume       = {{1}},
  year         = {{2010}},
}

@article{15846,
  author       = {{Schumacher, Stefan and Galbraith, Ian and Ruseckas, Arvydas and Turnbull, Graham A. and Samuel, Ifor D. W.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  title        = {{{Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach}}},
  doi          = {{10.1103/physrevb.81.245407}},
  year         = {{2010}},
}

@article{18562,
  abstract     = {{The structural and electronic properties of strained silicon are investigated quantitatively with ab initio computational methods. For this purpose we combine densityfunctional theory within the local‐density approximation and the GW approximation for the electronic self‐energy. From the variation of the total energy as a function of applied strain we obtain the elastic constants, Poisson ratios and related structural parameters, taking a possible internal relaxation fully into account. For biaxial tensile strain in the (001) and (111) planes we then investigate the effects on the electronic band structure. These strain configurations occur in epitaxial silicon films grown on SiGe templates along different crystallographic directions.
The tetragonal deformation resulting from (001) strain induces a valley splitting that removes the sixfold degeneracy of the conduction‐band minimum. Furthermore, strain in any direction causes the band structure to warp. We present quantitative results for the electron effective mass, derived from the curvature of the conduction band, as a function of strain and discuss the implications for the mobility of the charge carriers. The inclusion of proper self‐energy corrections within the GW approximation in our work not only yields band gaps in much better agreement with experimental measurements than the localdensity approximation, but also predicts slightly larger electron effective masses.}},
  author       = {{Bouhassoune, Mohammed and Schindlmayr, Arno}},
  issn         = {{1610-1642}},
  journal      = {{Physica Status Solidi C}},
  location     = {{Weimar}},
  number       = {{2}},
  pages        = {{460--463}},
  publisher    = {{Wiley-VCH}},
  title        = {{{Electronic structure and effective masses in strained silicon}}},
  doi          = {{10.1002/pssc.200982470}},
  volume       = {{7}},
  year         = {{2010}},
}