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.

Band offsets in cubic GaN/AlN superlattices
C. Mietze, M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F.H. Julien, W.G. Schmidt, K. Lischka, D.J. As, Physical Review B 83 (2011).

Driving forces for the adsorption of cyclopentene on InP(001)
P.P. Favero, A.C. Ferraz, W.G. Schmidt, R. Miotto, Surface Science 605 (2011) 824–830.

Asymmetric saddling of single porphyrin molecules on Au(111)
S. Müllegger, M. Rashidi, T. Lengauer, E. Rauls, W.G. Schmidt, G. Knör, W. Schöfberger, R. Koch, Physical Review B 83 (2011).

Methane adsorption on graphene from first principles including dispersion interaction
C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, W.G. Schmidt, Surface Science 605 (2011) 746–749.

Vibrational properties of the LiNbO3 z-surfaces
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 58 (2011) 1751–1756.

Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon
F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).

Barium titanate ground- and excited-state properties from first-principles calculations
S. Sanna, C. Thierfelder, S. Wippermann, T.P. Sinha, W.G. Schmidt, Physical Review B 83 (2011).

Localised Phonon Modes at LiNbO3(0001) Surfaces
S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, Ferroelectrics 419 (2011) 1–8.

Do we know the band gap of lithium niobate?
C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.

Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces
U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 157–160.

Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles
S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (C) 7 (2010) 133–136.

Manganese-hydrogen complexes inGxMnxN
C. Bihler, U. Gerstmann, M. Hoeb, T. Graf, M. Gjukic, W.G. Schmidt, M. Stutzmann, M.S. Brandt, Physical Review B 80 (2010).

Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry Letters 1 (2010) 3266–3270.

Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array
S. Wippermann, W.G. Schmidt, Physical Review Letters 105 (2010).

Defects in carbon implanted silicon calculated by classical potentials and first-principles methods
F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 82 (2010).

First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2)
A.V. Krivosheeva, S. Sanna, W.G. Schmidt, Computational Materials Science 49 (2010) 895–898.

Understanding the cubic AlN growth plane from first principles
E. Rauls, J. Wiebe, W.G. Schmidt, Journal of Crystal Growth 312 (2010) 2892–2895.

Metal-insulator transition in Si(111)-(4×1)/(8×2)-In studied by optical spectroscopy
E. Speiser, S. Chandola, K. Hinrichs, M. Gensch, C. Cobet, S. Wippermann, W.G. Schmidt, F. Bechstedt, W. Richter, K. Fleischer, J.F. McGilp, N. Esser, Physica Status Solidi (B) 247 (2010) 2033–2039.

First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)
C. Thierfelder, W.G. Schmidt, Physical Review B 82 (2010).

Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory
S. Sanna, W.G. Schmidt, Physical Review B 81 (2010).

GaN/LiNbO3 (0001) interface formation calculated from first-principles
S. Sanna, W.G. Schmidt, Applied Surface Science 256 (2010) 5740–5743.

Magnetic characterization of conductance electrons in GaN
A. Scholle, S. Greulich-Weber, D.J. As, C. Mietze, N.T. Son, C. Hemmingsson, B. Monemar, E. Janzén, U. Gerstmann, S. Sanna, E. Rauls, W.G. Schmidt, Physica Status Solidi (B) 247 (2010) 1728–1731.

Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)
E. Rauls, S. Blankenburg, W.G. Schmidt, Physical Review B 81 (2010).

Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 645–648 (2010) 403–406.

GaN growth on LiNbO3 (0001) - a first-principles simulation
S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 2272–2274.

Temperature dependent stability of self-assembled molecular rows
S. Blankenburg, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 415–417.

The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 153–156.

Ab initio investigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 145–148.

Dissociative and molecular adsorption of water on;1-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2010) 137–140.

The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) (2009) 153–156.

The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 153–156.

Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) (2009) 145–148.

Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 145–148.

Dissociative and molecular adsorption of water on;1-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2009) 137–140.

Vacancy clusters created via room temperature irradiation in 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica B: Condensed Matter 404 (2009) 4742–4744.

Water adsorption on the ;1-Al2O3(0001) surface
P. Thissen, G. Grundmeier, S. Wippermann, W.G. Schmidt, Physical Review B 80 (2009).

Rare-earth defect pairs in GaN: LDA+U calculations
S. Sanna, W.G. Schmidt, T. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).

Adsorption structure of cyclopentene on InP(001)(2×4)
R. Passmann, P. Favero, W.G. Schmidt, R. Miotto, W. Braun, W. Richter, M. Kneissl, N. Esser, P. Vogt, Physical Review B 80 (2009).

Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 12653–12657.

Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response
S. Chandola, K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, W.G. Schmidt, F. Bechstedt, K. Fleischer, J.F. McGilp, Physical Review Letters 102 (2009).

Chainlike AuO Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles
M. Landmann, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 5690–5699.