@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{13580,
  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         = {{2009}},
}

@article{13583,
  author       = {{Scholle, A. and Greulich-Weber, S. and Rauls, E. and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{0921-4526}},
  journal      = {{Physica B: Condensed Matter}},
  pages        = {{4742--4744}},
  title        = {{{Vacancy clusters created via room temperature irradiation in 6H-SiC}}},
  doi          = {{10.1016/j.physb.2009.08.123}},
  volume       = {{404}},
  year         = {{2009}},
}

@article{13579,
  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 initioinvestigation of the LiNbO3(0001) surface}}},
  doi          = {{10.1002/pssc.200982456}},
  volume       = {{7}},
  year         = {{2009}},
}

@article{13577,
  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         = {{2009}},
}

@article{13578,
  author       = {{Sanna, Simone and Gavrilenko, Alexander V. and Schmidt, Wolf Gero}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  pages        = {{145--148}},
  title        = {{{Ab initioinvestigation of the LiNbO3(0001) surface}}},
  doi          = {{10.1002/pssc.200982456}},
  year         = {{2009}},
}

@article{13576,
  author       = {{Blankenburg, S. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  pages        = {{153--156}},
  title        = {{{The physics of highly ordered molecular rows}}},
  doi          = {{10.1002/pssc.200982459}},
  year         = {{2009}},
}

@article{13665,
  author       = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{4}},
  title        = {{{First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen}}},
  doi          = {{10.1103/physrevb.79.045412}},
  volume       = {{79}},
  year         = {{2009}},
}

@article{13662,
  author       = {{Blankenburg, S and Schmidt, Wolf Gero}},
  issn         = {{0953-8984}},
  journal      = {{Journal of Physics: Condensed Matter}},
  title        = {{{Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions}}},
  doi          = {{10.1088/0953-8984/21/18/185001}},
  volume       = {{21}},
  year         = {{2009}},
}

@article{13659,
  author       = {{Blankenburg, S. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{12653--12657}},
  title        = {{{Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures}}},
  doi          = {{10.1021/jp902337p}},
  volume       = {{113}},
  year         = {{2009}},
}

@article{13664,
  author       = {{Lange, B. and Posner, R. and Pohl, K. and Thierfelder, C. and Grundmeier, Guido and Blankenburg, S. and Schmidt, Wolf Gero}},
  issn         = {{0039-6028}},
  journal      = {{Surface Science}},
  pages        = {{60--64}},
  title        = {{{Water adsorption on hydrogenated Si(111) surfaces}}},
  doi          = {{10.1016/j.susc.2008.10.030}},
  volume       = {{603}},
  year         = {{2009}},
}

@article{13661,
  author       = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{5690--5699}},
  title        = {{{Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles}}},
  doi          = {{10.1021/jp810581s}},
  volume       = {{113}},
  year         = {{2009}},
}

@article{13660,
  author       = {{Chandola, S. and Hinrichs, K. and Gensch, M. and Esser, N. and Wippermann, S. and Schmidt, Wolf Gero and Bechstedt, F. and Fleischer, K. and McGilp, J. F.}},
  issn         = {{0031-9007}},
  journal      = {{Physical Review Letters}},
  number       = {{22}},
  title        = {{{Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response}}},
  doi          = {{10.1103/physrevlett.102.226805}},
  volume       = {{102}},
  year         = {{2009}},
}

@article{13658,
  author       = {{Passmann, Regina and Favero, Priscila and Schmidt, Wolf Gero and Miotto, Ronei and Braun, Walter and Richter, Wolfgang and Kneissl, Michael and Esser, Norbert and Vogt, Patrick}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{12}},
  title        = {{{Adsorption structure of cyclopentene on InP(001)(2×4)}}},
  doi          = {{10.1103/physrevb.80.125303}},
  volume       = {{80}},
  year         = {{2009}},
}

@article{13657,
  author       = {{Sanna, Simone and Schmidt, Wolf Gero and Frauenheim, Th. and Gerstmann, Uwe}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{10}},
  title        = {{{Rare-earth defect pairs in GaN: LDA+U calculations}}},
  doi          = {{10.1103/physrevb.80.104120}},
  volume       = {{80}},
  year         = {{2009}},
}

@article{13655,
  author       = {{Thissen, P. and Grundmeier, Guido and Wippermann, S. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{24}},
  title        = {{{Water adsorption on the α-Al2O3(0001) surface}}},
  doi          = {{10.1103/physrevb.80.245403}},
  volume       = {{80}},
  year         = {{2009}},
}

@article{13844,
  abstract     = {{<jats:p>EPR and ESE in nitrogen doped 4H- and 6H-SiC show besides the well known triplet lines of 14N on quasi-cubic (Nc,k) and hexagonal (Nc,h) sites additional lines (Nx) of comparatively low intensity providing half the hf splitting of Nc,k. Frequently re-interpreted as spin-forbid¬den lines, arising from Nc,k pairs and triads or resulting from hopping conductivity, only re¬cent¬ly the theoretical calculation of the corresponding g-tensors lead to a tentative model of distant NC donor pairs on inequivalent lattice sites which are coupled to S = 1 assuming a fine-struc¬ture splitting too small to be observed in the EPR and ESE experiments. In this work, we pre¬sent ESE nutation measurements confirming S = 1 for the Nx center. Analysing the nutation frequencies in comparison with that of the Nc,k (S = 1/2) spectrum as well as the line width of ESE and EPR spectra we obtain a rough estimate between 5104 cm-1 and 50104 cm-1 for the fine-structure splitting demonstrating efficient spin-coupling between nitrogen donors in 4H-SiC.</jats:p>}},
  author       = {{Savchenko, D.V. and Pöppl, Andreas and Kalabukhova, Ekaterina N. and Greulich-Weber, Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{1662-9752}},
  journal      = {{Materials Science Forum}},
  pages        = {{343--346}},
  title        = {{{Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC}}},
  doi          = {{10.4028/www.scientific.net/msf.615-617.343}},
  volume       = {{615-617}},
  year         = {{2009}},
}