@article{13404,
  author       = {{Braun, Christian and Gerstmann, Uwe and Schmidt, Wolf Gero}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{12}},
  title        = {{{Spin pairing versus spin chains at Si(553)-Au surfaces}}},
  doi          = {{10.1103/physrevb.98.121402}},
  volume       = {{98}},
  year         = {{2018}},
}

@article{13409,
  author       = {{Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{11}},
  title        = {{{Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy}}},
  doi          = {{10.1103/physrevb.97.115135}},
  volume       = {{97}},
  year         = {{2018}},
}

@article{13410,
  author       = {{Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}},
  issn         = {{2475-9953}},
  journal      = {{Physical Review Materials}},
  number       = {{1}},
  publisher    = {{American Physical Society}},
  title        = {{{Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]}}},
  doi          = {{10.1103/PhysRevMaterials.2.019902}},
  volume       = {{2}},
  year         = {{2018}},
}

@article{13407,
  abstract     = {{<p>A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.</p>}},
  author       = {{Naumova, Maria and Khakhulin, Dmitry and Rebarz, Mateusz and Rohrmüller, Martin and Dicke, Benjamin and Biednov, Mykola and Britz, Alexander and Espinoza, Shirly and Grimm-Lebsanft, Benjamin and Kloz, Miroslav and Kretzschmar, Norman and Neuba, Adam and Ortmeyer, Jochen and Schoch, Roland and Andreasson, Jakob and Bauer, Matthias and Bressler, Christian and Schmidt, Wolf Gero and Henkel, Gerald and Rübhausen, Michael}},
  issn         = {{1463-9076}},
  journal      = {{Physical Chemistry Chemical Physics}},
  pages        = {{6274--6286}},
  title        = {{{Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex}}},
  doi          = {{10.1039/c7cp04880g}},
  year         = {{2018}},
}

@article{13408,
  author       = {{Lichtenstein, T. and Mamiyev, Z. and Braun, C. and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{16}},
  title        = {{{Probing quasi-one-dimensional band structures by plasmon spectroscopy}}},
  doi          = {{10.1103/physrevb.97.165421}},
  volume       = {{97}},
  year         = {{2018}},
}

@article{13411,
  author       = {{Halbig, B. and Liebhaber, M. and Bass, U. and Geurts, J. and Speiser, E. and Räthel, J. and Chandola, S. and Esser, N. and Krenz, Marvin and Neufeld, Sergej and Schmidt, Wolf Gero and Sanna, S.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{3}},
  title        = {{{Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction}}},
  doi          = {{10.1103/physrevb.97.035412}},
  volume       = {{97}},
  year         = {{2018}},
}

@article{13413,
  author       = {{Seino, Kaori and Sanna, Simone and Schmidt, Wolf Gero}},
  issn         = {{0039-6028}},
  journal      = {{Surface Science}},
  pages        = {{101--104}},
  title        = {{{Temperature stabilizes rough Au/Ge(001) surface reconstructions}}},
  doi          = {{10.1016/j.susc.2017.10.005}},
  volume       = {{667}},
  year         = {{2018}},
}

@article{13430,
  author       = {{Lichtenstein, T. and Mamiyev, Z. and Braun, Christian and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{16}},
  title        = {{{Probing quasi-one-dimensional band structures by plasmon spectroscopy}}},
  doi          = {{10.1103/physrevb.97.165421}},
  volume       = {{97}},
  year         = {{2018}},
}

@article{17065,
  author       = {{Esser, Norbert and Schmidt, Wolf Gero}},
  issn         = {{0370-1972}},
  journal      = {{physica status solidi (b)}},
  number       = {{256}},
  title        = {{{Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution}}},
  doi          = {{10.1002/pssb.201800314}},
  year         = {{2018}},
}

@article{10023,
  abstract     = {{We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.}},
  author       = {{Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}},
  issn         = {{1687-8442}},
  journal      = {{Advances in Materials Science and Engineering}},
  publisher    = {{Hindawi}},
  title        = {{{Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}}},
  doi          = {{10.1155/2017/3981317}},
  volume       = {{2017}},
  year         = {{2017}},
}

@article{10021,
  abstract     = {{The optical properties of pristine and titanium-doped LiNbO3 are modeled from first principles. The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity.}},
  author       = {{Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}},
  issn         = {{2475-9953}},
  journal      = {{Physical Review Materials}},
  number       = {{3}},
  publisher    = {{American Physical Society}},
  title        = {{{Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}}},
  doi          = {{10.1103/PhysRevMaterials.1.034401}},
  volume       = {{1}},
  year         = {{2017}},
}

@article{13424,
  author       = {{Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and Barth, J. V. and Schmidt, Wolf Gero and Müllegger, S. and Schöfberger, W. and Klappenberger, F. and Rauls, E. and Gerstmann, Uwe}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{2192--2200}},
  title        = {{{X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization}}},
  doi          = {{10.1021/acs.jpcc.6b09935}},
  volume       = {{121}},
  year         = {{2017}},
}

@article{13423,
  author       = {{Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and Papageorgiou, Anthoula C. and Duncan, David A. and Barth, Johannes V. and Schmidt, Wolf Gero and Koch, Reinhold and Gerstmann, Uwe and Rauls, Eva and Klappenberger, Florian and Schöfberger, Wolfgang and Müllegger, Stefan}},
  issn         = {{1936-0851}},
  journal      = {{ACS Nano}},
  pages        = {{3383--3391}},
  title        = {{{On-Surface Site-Selective Cyclization of Corrole Radicals}}},
  doi          = {{10.1021/acsnano.7b00766}},
  year         = {{2017}},
}

@article{13426,
  author       = {{Edler, F. and Miccoli, I. and Stöckmann, J. P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{12}},
  title        = {{{Tuning the conductivity along atomic chains by selective chemisorption}}},
  doi          = {{10.1103/physrevb.95.125409}},
  volume       = {{95}},
  year         = {{2017}},
}

@article{13427,
  author       = {{Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero}},
  issn         = {{1948-7185}},
  journal      = {{The Journal of Physical Chemistry Letters}},
  pages        = {{727--732}},
  title        = {{{Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing}}},
  doi          = {{10.1021/acs.jpclett.6b02989}},
  year         = {{2017}},
}

@article{13425,
  author       = {{Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{12}},
  title        = {{{Electron paramagnetic resonance calculations for hydrogenated Si surfaces}}},
  doi          = {{10.1103/physrevb.95.125310}},
  volume       = {{95}},
  year         = {{2017}},
}

@article{13416,
  abstract     = {{The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples.}},
  author       = {{Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}},
  issn         = {{2475-9953}},
  journal      = {{Physical Review Materials}},
  number       = {{5}},
  publisher    = {{American Physical Society}},
  title        = {{{Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}}},
  doi          = {{10.1103/PhysRevMaterials.1.054406}},
  volume       = {{1}},
  year         = {{2017}},
}

@article{13419,
  author       = {{Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and von der Linde, D. and Bovensiepen, U. and Horn-von Hoegen, M. and Wippermann, S. and Lücke, A. and Sanna, S. and Gerstmann, Uwe and Schmidt, Wolf Gero}},
  issn         = {{0028-0836}},
  journal      = {{Nature}},
  pages        = {{207--211}},
  title        = {{{Optically excited structural transition in atomic wires on surfaces at the quantum limit}}},
  doi          = {{10.1038/nature21432}},
  volume       = {{544}},
  year         = {{2017}},
}

@article{13421,
  author       = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{15}},
  title        = {{{Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}}},
  doi          = {{10.1103/physrevb.95.155310}},
  volume       = {{95}},
  year         = {{2017}},
}

@article{13415,
  author       = {{Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero}},
  issn         = {{2475-9953}},
  journal      = {{Physical Review Materials}},
  number       = {{5}},
  title        = {{{Si(775)-Au atomic chains: Geometry, optical properties, and spin order}}},
  doi          = {{10.1103/physrevmaterials.1.055002}},
  volume       = {{1}},
  year         = {{2017}},
}