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.
LibreCat: /record/13560
DOI: 10.1002/pssc.201100534

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.
LibreCat: /record/13820
DOI: 10.1002/pssb.201100457

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.
LibreCat: /record/4136
DOI: 10.1002/pssc.201200198

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.
LibreCat: /record/13561
DOI: 10.1080/00150193.2011.594774

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).
LibreCat: /record/13563
DOI: 10.1103/physrevb.84.115416

Group-VII point defects in ZnSe
L.S. dos Santos, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).
LibreCat: /record/13564
DOI: 10.1103/physrevb.84.115201

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.
LibreCat: /record/13565
DOI: 10.1021/nn201708c

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).
LibreCat: /record/13566
DOI: 10.1103/physrevlett.106.196101

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.
LibreCat: /record/13567
DOI: 10.1016/j.optmat.2010.12.005

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).
LibreCat: /record/13568
DOI: 10.1103/physrevb.83.195301

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.
LibreCat: /record/13569
DOI: 10.1016/j.susc.2011.01.027

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).
LibreCat: /record/13570
DOI: 10.1103/physrevb.83.165416

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.
LibreCat: /record/13571
DOI: 10.1016/j.susc.2011.01.012

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.
LibreCat: /record/13823
DOI: 10.1109/tuffc.2011.2012

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).
LibreCat: /record/13824
DOI: 10.1103/physrevb.84.064126

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).
LibreCat: /record/13825
DOI: 10.1103/physrevb.83.054112

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.
LibreCat: /record/4543
DOI: 10.1080/00150193.2011.594396

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.
LibreCat: /record/13573
DOI: 10.1002/pssc.200982473
WoS: 000284313000057

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.
LibreCat: /record/13574
DOI: 10.1002/pssc.200982462

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.
LibreCat: /record/13581
DOI: 10.1002/pssc.200982413

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).
LibreCat: /record/13656
DOI: 10.1103/physrevb.80.205205

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.
LibreCat: /record/13826
DOI: 10.1021/jz101389u

Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array
S. Wippermann, W.G. Schmidt, Physical Review Letters 105 (2010).
LibreCat: /record/13827
DOI: 10.1103/physrevlett.105.126102

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).
LibreCat: /record/13828
DOI: 10.1103/physrevb.82.094110

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.
LibreCat: /record/13829
DOI: 10.1016/j.commatsci.2010.06.043

Understanding the cubic AlN growth plane from first principles
E. Rauls, J. Wiebe, W.G. Schmidt, Journal of Crystal Growth 312 (2010) 2892–2895.
LibreCat: /record/13830
DOI: 10.1016/j.jcrysgro.2010.07.027

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.
LibreCat: /record/13831
DOI: 10.1002/pssb.200983961

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).
LibreCat: /record/13832
DOI: 10.1103/physrevb.82.115402

Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory
S. Sanna, W.G. Schmidt, Physical Review B 81 (2010).
LibreCat: /record/13833
DOI: 10.1103/physrevb.81.214116

GaN/LiNbO3 (0001) interface formation calculated from first-principles
S. Sanna, W.G. Schmidt, Applied Surface Science 256 (2010) 5740–5743.
LibreCat: /record/13834
DOI: 10.1016/j.apsusc.2010.03.098

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.
LibreCat: /record/13835
DOI: 10.1002/pssb.200983582

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).
LibreCat: /record/13836
DOI: 10.1103/physrevb.81.125401

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.
LibreCat: /record/13837
DOI: 10.4028/www.scientific.net/msf.645-648.403

GaN growth on LiNbO3 (0001) - a first-principles simulation
S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 2272–2274.
LibreCat: /record/13838
DOI: 10.1002/pssc.200983649

Temperature dependent stability of self-assembled molecular rows
S. Blankenburg, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 415–417.
LibreCat: /record/13839
DOI: 10.1002/pssc.200982460

The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 153–156.
LibreCat: /record/13841
DOI: 10.1002/pssc.200982459

Ab initio investigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 145–148.
LibreCat: /record/13842
DOI: 10.1002/pssc.200982456

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.
LibreCat: /record/13843
DOI: 10.1002/pssc.200982423

The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) (2009) 153–156.
LibreCat: /record/13576
DOI: 10.1002/pssc.200982459

The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 153–156.
LibreCat: /record/13577
DOI: 10.1002/pssc.200982459

Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) (2009) 145–148.
LibreCat: /record/13578
DOI: 10.1002/pssc.200982456

Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 145–148.
LibreCat: /record/13579
DOI: 10.1002/pssc.200982456

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.
LibreCat: /record/13580
DOI: 10.1002/pssc.200982423

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.
LibreCat: /record/13583
DOI: 10.1016/j.physb.2009.08.123

Water adsorption on the ;1-Al2O3(0001) surface
P. Thissen, G. Grundmeier, S. Wippermann, W.G. Schmidt, Physical Review B 80 (2009).
LibreCat: /record/13655
DOI: 10.1103/physrevb.80.245403

Rare-earth defect pairs in GaN: LDA+U calculations
S. Sanna, W.G. Schmidt, T. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).
LibreCat: /record/13657
DOI: 10.1103/physrevb.80.104120

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).
LibreCat: /record/13658
DOI: 10.1103/physrevb.80.125303

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.
LibreCat: /record/13659
DOI: 10.1021/jp902337p

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).
LibreCat: /record/13660
DOI: 10.1103/physrevlett.102.226805

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.
LibreCat: /record/13661
DOI: 10.1021/jp810581s