@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}},
}

@article{13823,
  author       = {{Sanna, S. and Berth, Gerhard and Hahn, W. and Widhalm, A. and Zrenner, Artur and Schmidt, Wolf Gero}},
  issn         = {{0885-3010}},
  journal      = {{IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control}},
  number       = {{9}},
  pages        = {{1751--1756}},
  title        = {{{Vibrational properties of the LiNbO3 z-surfaces}}},
  doi          = {{10.1109/tuffc.2011.2012}},
  volume       = {{58}},
  year         = {{2011}},
}

@article{4543,
  abstract     = {{The vibrational properties of the LiNbO3 (0001) surfaces have been investigated both from first principles and with Raman spectroscopy measurements. Firstly, the phonon modes of bulk and of the (0001) surface are calculated by means of the density functional theory. Our calculations reveal the existence of localised vibrational modes both at the positive and at the negative surface. The surface vibrations are found at energies above and within the bulk bands. Phonon modes localised at the positive and at the negative surface differ substantially. In a second step, the Raman spectra of LiNbO3 bulk and of the two surfaces have been measured. Raman spectroscopy is shown to be sensitive to differences between bulk and surface and between positive and negative surface. The calculated and measured frequencies are in agreement within the error of the method.}},
  author       = {{Sanna, S. and Berth, Gerhard and Hahn, W. and Widhalm, A. and Zrenner, Artur and Schmidt, Wolf Gero}},
  issn         = {{0015-0193}},
  journal      = {{Ferroelectrics}},
  number       = {{1}},
  pages        = {{1--8}},
  publisher    = {{Informa UK Limited}},
  title        = {{{Localised Phonon Modes at LiNbO3(0001) Surfaces}}},
  doi          = {{10.1080/00150193.2011.594396}},
  volume       = {{419}},
  year         = {{2011}},
}

@article{13581,
  author       = {{Wippermann, S. and Schmidt, Wolf Gero and Bechstedt, F. and Chandola, S. and Hinrichs, K. and Gensch, M. and Esser, N. and Fleischer, K. and McGilp, J. F.}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  number       = {{2}},
  pages        = {{133--136}},
  title        = {{{Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles}}},
  doi          = {{10.1002/pssc.200982413}},
  volume       = {{7}},
  year         = {{2010}},
}

@article{13573,
  abstract     = {{Given the vast range of lithium niobate (LiNbO3) applications, the knowledge about its electronic and optical properties is surprisingly limited. The direct band gap of 3.7 eV for the ferroelectric phase – frequently cited in the literature – is concluded from optical experiments. Recent theoretical investigations show that the electronic band‐structure and optical properties are very sensitive to quasiparticle and electron‐hole attraction effects, which were included using the GW approximation for the electron self‐energy and the Bethe‐Salpeter equation respectively, both based on a model screening function. The calculated fundamental gap was found to be at least 1 eV larger than the experimental value. To resolve this discrepancy we performed first‐principles GW calculations for lithium niobate using the full‐potential linearized augmented plane‐wave (FLAPW) method. Thereby we use the parameter‐free random phase approximation for a realistic description of the nonlocal and energydependent screening. This leads to a band gap of about 4.7 (4.2) eV for ferro(para)‐electric lithium niobate.}},
  author       = {{Thierfelder, Christian and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}},
  issn         = {{1610-1642}},
  journal      = {{Physica Status Solidi C}},
  location     = {{Weimar}},
  number       = {{2}},
  pages        = {{362--365}},
  publisher    = {{Wiley-VCH}},
  title        = {{{Do we know the band gap of lithium niobate?}}},
  doi          = {{10.1002/pssc.200982473}},
  volume       = {{7}},
  year         = {{2010}},
}

@article{13574,
  author       = {{Gerstmann, Uwe and Rohrmüller, M. and Mauri, F. and Schmidt, Wolf Gero}},
  issn         = {{1862-6351}},
  journal      = {{physica status solidi (c)}},
  number       = {{2}},
  pages        = {{157--160}},
  title        = {{{Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces}}},
  doi          = {{10.1002/pssc.200982462}},
  volume       = {{7}},
  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{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{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{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}},
}