@article{13539,
  author       = {{Rode, S. and Hölscher, R. and Sanna, S. and Klassen, S. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{7}},
  title        = {{{Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy}}},
  doi          = {{10.1103/physrevb.86.075468}},
  volume       = {{86}},
  year         = {{2012}},
}

@article{13534,
  author       = {{Wall, Simone and Krenzer, Boris and Wippermann, Stefan and Sanna, Simone and Klasing, Friedrich and Hanisch-Blicharski, Anja and Kammler, Martin and Schmidt, Wolf Gero and Horn-von Hoegen, Michael}},
  issn         = {{0031-9007}},
  journal      = {{Physical Review Letters}},
  number       = {{18}},
  title        = {{{Atomistic Picture of Charge Density Wave Formation at Surfaces}}},
  doi          = {{10.1103/physrevlett.109.186101}},
  volume       = {{109}},
  year         = {{2012}},
}

@article{13536,
  author       = {{Riefer, Arthur and Sanna, Simone and Gavrilenko, Alexander V. and Schmidt, Wolf Gero}},
  issn         = {{0885-3010}},
  journal      = {{IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control}},
  number       = {{9}},
  pages        = {{1929--1933}},
  title        = {{{Linear and nonlinear optical response of LiNbO3 calculated from first principles}}},
  doi          = {{10.1109/tuffc.2012.2409}},
  volume       = {{59}},
  year         = {{2012}},
}

@article{13541,
  author       = {{Landmann, M. and Köhler, T. and Köppen, S. and Rauls, E. and Frauenheim, T. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{6}},
  title        = {{{Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2}}},
  doi          = {{10.1103/physrevb.86.064201}},
  volume       = {{86}},
  year         = {{2012}},
}

@article{13531,
  author       = {{Schmidt, Christian and Breuer, Tobias and Wippermann, Stefan and Schmidt, Wolf Gero and Witte, Gregor}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{24098--24106}},
  title        = {{{Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals}}},
  doi          = {{10.1021/jp307316r}},
  volume       = {{116}},
  year         = {{2012}},
}

@article{13535,
  author       = {{Sanna, S. and Schmidt, Wolf Gero}},
  issn         = {{0885-3010}},
  journal      = {{IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control}},
  number       = {{9}},
  pages        = {{1925--1928}},
  title        = {{{Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics}}},
  doi          = {{10.1109/tuffc.2012.2408}},
  volume       = {{59}},
  year         = {{2012}},
}

@article{13538,
  author       = {{Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{12}},
  title        = {{{Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces}}},
  doi          = {{10.1103/physrevb.86.125410}},
  volume       = {{86}},
  year         = {{2012}},
}

@article{13820,
  author       = {{Schmidt, Wolf Gero and Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann, Uwe}},
  issn         = {{0370-1972}},
  journal      = {{physica status solidi (b)}},
  number       = {{2}},
  pages        = {{343--359}},
  title        = {{{In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition}}},
  doi          = {{10.1002/pssb.201100457}},
  volume       = {{249}},
  year         = {{2012}},
}

@article{4136,
  abstract     = {{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.}},
  author       = {{Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Schmidt, Wolf Gero and Rauls, E. and Lindner, Jörg K. N.}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  number       = {{10-11}},
  pages        = {{1968--1973}},
  publisher    = {{Wiley}},
  title        = {{{First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon}}},
  doi          = {{10.1002/pssc.201200198}},
  volume       = {{9}},
  year         = {{2012}},
}

@article{13565,
  author       = {{Müllegger, Stefan and Schöfberger, Wolfgang and Rashidi, Mohammad and Lengauer, Thomas and Klappenberger, Florian and Diller, Katharina and Kara, Kamuran and Barth, Johannes V. and Rauls, Eva and Schmidt, Wolf Gero and Koch, Reinhold}},
  issn         = {{1936-0851}},
  journal      = {{ACS Nano}},
  number       = {{8}},
  pages        = {{6480--6486}},
  title        = {{{Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System}}},
  doi          = {{10.1021/nn201708c}},
  volume       = {{5}},
  year         = {{2011}},
}

@article{13566,
  author       = {{Hoehne, Felix and Lu, Jinming and Stegner, Andre R. and Stutzmann, Martin and Brandt, Martin S. and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{0031-9007}},
  journal      = {{Physical Review Letters}},
  number       = {{19}},
  title        = {{{Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures}}},
  doi          = {{10.1103/physrevlett.106.196101}},
  volume       = {{106}},
  year         = {{2011}},
}

@article{13568,
  author       = {{Mietze, C. and Landmann, M. and Rauls, E. and Machhadani, H. and Sakr, S. and Tchernycheva, M. and Julien, F. H. and Schmidt, Wolf Gero and Lischka, K. and As, Donat Josef}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{19}},
  title        = {{{Band offsets in cubic GaN/AlN superlattices}}},
  doi          = {{10.1103/physrevb.83.195301}},
  volume       = {{83}},
  year         = {{2011}},
}

@article{13570,
  author       = {{Müllegger, S. and Rashidi, M. and Lengauer, T. and Rauls, E. and Schmidt, Wolf Gero and Knör, G. and Schöfberger, W. and Koch, R.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{16}},
  title        = {{{Asymmetric saddling of single porphyrin molecules on Au(111)}}},
  doi          = {{10.1103/physrevb.83.165416}},
  volume       = {{83}},
  year         = {{2011}},
}

@article{13567,
  author       = {{Konopka, A. and Greulich-Weber, S. and Dierolf, V. and Jiang, H.X. and Gerstmann, Uwe and Rauls, E. and Sanna, S. and Schmidt, Wolf Gero}},
  issn         = {{0925-3467}},
  journal      = {{Optical Materials}},
  pages        = {{1041--1044}},
  title        = {{{Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors}}},
  doi          = {{10.1016/j.optmat.2010.12.005}},
  volume       = {{33}},
  year         = {{2011}},
}

@article{13571,
  author       = {{Thierfelder, C. and Witte, M. and Blankenburg, S. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{0039-6028}},
  journal      = {{Surface Science}},
  pages        = {{746--749}},
  title        = {{{Methane adsorption on graphene from first principles including dispersion interaction}}},
  doi          = {{10.1016/j.susc.2011.01.012}},
  volume       = {{605}},
  year         = {{2011}},
}

@article{13569,
  author       = {{Favero, P.P. and Ferraz, A.C. and Schmidt, Wolf Gero and Miotto, R.}},
  issn         = {{0039-6028}},
  journal      = {{Surface Science}},
  pages        = {{824--830}},
  title        = {{{Driving forces for the adsorption of cyclopentene on InP(001)}}},
  doi          = {{10.1016/j.susc.2011.01.027}},
  volume       = {{605}},
  year         = {{2011}},
}

@article{13563,
  author       = {{Schmidt, Wolf Gero and Babilon, M. and Thierfelder, C. and Sanna, S. and Wippermann, S.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{11}},
  title        = {{{Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array}}},
  doi          = {{10.1103/physrevb.84.115416}},
  volume       = {{84}},
  year         = {{2011}},
}

@article{13561,
  author       = {{Berth, Gerhard and Hahn, Wjatscheslaw and Wiedemeier, Volker and Zrenner, Artur and Sanna, Simone and Schmidt, Wolf Gero}},
  issn         = {{0015-0193}},
  journal      = {{Ferroelectrics}},
  pages        = {{44--48}},
  title        = {{{Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy}}},
  doi          = {{10.1080/00150193.2011.594774}},
  volume       = {{420}},
  year         = {{2011}},
}

@article{13564,
  author       = {{dos Santos, L. S. and Schmidt, Wolf Gero and Rauls, E.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{11}},
  title        = {{{Group-VII point defects in ZnSe}}},
  doi          = {{10.1103/physrevb.84.115201}},
  volume       = {{84}},
  year         = {{2011}},
}

@article{13825,
  author       = {{Sanna, S. and Thierfelder, C. and Wippermann, S. and Sinha, T. P. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{5}},
  title        = {{{Barium titanate ground- and excited-state properties from first-principles calculations}}},
  doi          = {{10.1103/physrevb.83.054112}},
  volume       = {{83}},
  year         = {{2011}},
}