Atomistic Picture of Charge Density Wave Formation at Surfaces
S. Wall, B. Krenzer, S. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review Letters 109 (2012).

Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics
S. Sanna, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 59 (2012) 1925–1928.

Linear and nonlinear optical response of LiNbO3 calculated from first principles
A. Riefer, S. Sanna, A.V. Gavrilenko, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59 (2012) 1929–1933.

Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces
A. Riefer, S. Sanna, W.G. Schmidt, Physical Review B 86 (2012).

Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy
S. Rode, R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 86 (2012).

Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2
M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, W.G. Schmidt, Physical Review B 86 (2012).

Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces
P. Thissen, T. Peixoto, R.C. Longo, W. Peng, W.G. Schmidt, K. Cho, Y.J. Chabal, Journal of the American Chemical Society 134 (2012) 8869–8874.

Interplay between metal-free phthalocyanine molecules and Au(110) substrates
E. Rauls, W.G. Schmidt, T. Pertram, K. Wandelt, Surface Science 606 (2012) 1120–1125.

The electronic structure and optical response of rutile, anatase and brookite TiO2
M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).

2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response
A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical Review B 85 (2012).

pH-dependent structure and energetics of O/MgO(100)
P. Thissen, V. Thissen, S. Wippermann, Y.J. Chabal, G. Grundmeier, W.G. Schmidt, Surface Science 606 (2012) 902–907.

Adsorption of OH and H at the LiNbO3(0001) surface
R. Hölscher, S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 9 (2012) 1361–1365.

In-Si(111)(4×1)/(8×2) nanowires: Electron transport, entropy, and metal-insulator transition
W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann, Physica Status Solidi (B) 249 (2012) 343–359.

First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon
F. Zirkelbach, B. Stritzker, K. Nordlund, W.G. Schmidt, E. Rauls, J.K.N. Lindner, Physica Status Solidi (c) 9 (2012) 1968–1973.

Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy
G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, W.G. Schmidt, Ferroelectrics 420 (2011) 44–48.

Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array
W.G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, S. Wippermann, Physical Review B 84 (2011).

Group-VII point defects in ZnSe
L.S. dos Santos, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).

Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System
S. Müllegger, W. Schöfberger, M. Rashidi, T. Lengauer, F. Klappenberger, K. Diller, K. Kara, J.V. Barth, E. Rauls, W.G. Schmidt, R. Koch, ACS Nano 5 (2011) 6480–6486.

Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures
F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review Letters 106 (2011).

Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors
A. Konopka, S. Greulich-Weber, V. Dierolf, H.X. Jiang, U. Gerstmann, E. Rauls, S. Sanna, W.G. Schmidt, Optical Materials 33 (2011) 1041–1044.