@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{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}},
}

@article{13506,
  author       = {{Sanson, A. and Zaltron, A. and Argiolas, N. and Sada, C. and Bazzan, M. and Schmidt, Wolf Gero and Sanna, S.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  title        = {{{Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals}}},
  doi          = {{10.1103/physrevb.91.094109}},
  volume       = {{91}},
  year         = {{2015}},
}

@article{13507,
  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}},
  volume       = {{91}},
  year         = {{2015}},
}

@article{10035,
  author       = {{Li, Yanlu and Sanna, Simone and Schmidt, Wolf Gero}},
  issn         = {{0021-9606}},
  journal      = {{The Journal of Chemical Physics}},
  title        = {{{Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model}}},
  doi          = {{10.1063/1.4883737}},
  year         = {{2014}},
}

@article{10036,
  author       = {{Hölscher, Rebecca and Schmidt, Wolf Gero and Sanna, Simone}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{10213--10220}},
  title        = {{{Modeling LiNbO3 Surfaces at Ambient Conditions}}},
  doi          = {{10.1021/jp502936f}},
  year         = {{2014}},
}

@article{13514,
  author       = {{Li, Yanlu and Schmidt, Wolf Gero and Sanna, S.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{9}},
  title        = {{{IntrinsicLiNbO3point defects from hybrid density functional calculations}}},
  doi          = {{10.1103/physrevb.89.094111}},
  volume       = {{89}},
  year         = {{2014}},
}

@article{13515,
  author       = {{Sanna, S. and Hölscher, R. and Schmidt, Wolf Gero}},
  issn         = {{0169-4332}},
  journal      = {{Applied Surface Science}},
  pages        = {{70--78}},
  title        = {{{Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge}}},
  doi          = {{10.1016/j.apsusc.2014.01.104}},
  year         = {{2014}},
}