Thissen P, Thissen V, Wippermann S, Chabal YJ, Grundmeier G, Schmidt WG. pH-dependent structure and energetics of O/MgO(100). Surface Science. 2012;606:902-907. doi:10.1016/j.susc.2012.01.018
LibreCat: /record/13548
DOI: 10.1016/j.susc.2012.01.018

Hölscher R, Sanna S, Schmidt WG. Adsorption of OH and H at the LiNbO3(0001) surface. physica status solidi (c). 2012;9(6):1361-1365. doi:10.1002/pssc.201100534
LibreCat: /record/13560
DOI: 10.1002/pssc.201100534

Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4×1)/(8×2) nanowires: Electron transport, entropy, and metal-insulator transition. physica status solidi (b). 2012;249(2):343-359. doi:10.1002/pssb.201100457
LibreCat: /record/13820
DOI: 10.1002/pssb.201100457

Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner JKN. First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. physica status solidi (c). 2012;9(10-11):1968-1973. doi:10.1002/pssc.201200198
LibreCat: /record/4136
DOI: 10.1002/pssc.201200198

Berth G, Hahn W, Wiedemeier V, Zrenner A, Sanna S, Schmidt WG. Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy. Ferroelectrics. 2011;420:44-48. doi:10.1080/00150193.2011.594774
LibreCat: /record/13561
DOI: 10.1080/00150193.2011.594774

Schmidt WG, Babilon M, Thierfelder C, Sanna S, Wippermann S. Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array. Physical Review B. 2011;84(11). doi:10.1103/physrevb.84.115416
LibreCat: /record/13563
DOI: 10.1103/physrevb.84.115416

dos Santos LS, Schmidt WG, Rauls E. Group-VII point defects in ZnSe. Physical Review B. 2011;84(11). doi:10.1103/physrevb.84.115201
LibreCat: /record/13564
DOI: 10.1103/physrevb.84.115201

Müllegger S, Schöfberger W, Rashidi M, et al. Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. ACS Nano. 2011;5(8):6480-6486. doi:10.1021/nn201708c
LibreCat: /record/13565
DOI: 10.1021/nn201708c

Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters. 2011;106(19). doi:10.1103/physrevlett.106.196101
LibreCat: /record/13566
DOI: 10.1103/physrevlett.106.196101

Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials. 2011;33:1041-1044. doi:10.1016/j.optmat.2010.12.005
LibreCat: /record/13567
DOI: 10.1016/j.optmat.2010.12.005

Mietze C, Landmann M, Rauls E, et al. Band offsets in cubic GaN/AlN superlattices. Physical Review B. 2011;83(19). doi:10.1103/physrevb.83.195301
LibreCat: /record/13568
DOI: 10.1103/physrevb.83.195301

Favero PP, Ferraz AC, Schmidt WG, Miotto R. Driving forces for the adsorption of cyclopentene on InP(001). Surface Science. 2011;605:824-830. doi:10.1016/j.susc.2011.01.027
LibreCat: /record/13569
DOI: 10.1016/j.susc.2011.01.027

Müllegger S, Rashidi M, Lengauer T, et al. Asymmetric saddling of single porphyrin molecules on Au(111). Physical Review B. 2011;83(16). doi:10.1103/physrevb.83.165416
LibreCat: /record/13570
DOI: 10.1103/physrevb.83.165416

Thierfelder C, Witte M, Blankenburg S, Rauls E, Schmidt WG. Methane adsorption on graphene from first principles including dispersion interaction. Surface Science. 2011;605:746-749. doi:10.1016/j.susc.2011.01.012
LibreCat: /record/13571
DOI: 10.1016/j.susc.2011.01.012

Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Vibrational properties of the LiNbO3 z-surfaces. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control. 2011;58(9):1751-1756. doi:10.1109/tuffc.2011.2012
LibreCat: /record/13823
DOI: 10.1109/tuffc.2011.2012

Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. Physical Review B. 2011;84(6). doi:10.1103/physrevb.84.064126
LibreCat: /record/13824
DOI: 10.1103/physrevb.84.064126

Sanna S, Thierfelder C, Wippermann S, Sinha TP, Schmidt WG. Barium titanate ground- and excited-state properties from first-principles calculations. Physical Review B. 2011;83(5). doi:10.1103/physrevb.83.054112
LibreCat: /record/13825
DOI: 10.1103/physrevb.83.054112

Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Localised Phonon Modes at LiNbO3(0001) Surfaces. Ferroelectrics. 2011;419(1):1-8. doi:10.1080/00150193.2011.594396
LibreCat: /record/4543
DOI: 10.1080/00150193.2011.594396

Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap of lithium niobate? Physica Status Solidi C. 2010;7(2):362-365. doi:10.1002/pssc.200982473
LibreCat: /record/13573
DOI: 10.1002/pssc.200982473
WoS: 000284313000057

Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. physica status solidi (c). 2010;7(2):157-160. doi:10.1002/pssc.200982462
LibreCat: /record/13574
DOI: 10.1002/pssc.200982462

Wippermann S, Schmidt WG, Bechstedt F, et al. Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. physica status solidi (c). 2010;7(2):133-136. doi:10.1002/pssc.200982413
LibreCat: /record/13581
DOI: 10.1002/pssc.200982413

Bihler C, Gerstmann U, Hoeb M, et al. Manganese-hydrogen complexes inGxMnxN. Physical Review B. 2010;80(20). doi:10.1103/physrevb.80.205205
LibreCat: /record/13656
DOI: 10.1103/physrevb.80.205205

Blankenburg S, Rauls E, Schmidt WG. Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization. The Journal of Physical Chemistry Letters. 2010;1:3266-3270. doi:10.1021/jz101389u
LibreCat: /record/13826
DOI: 10.1021/jz101389u

Wippermann S, Schmidt WG. Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array. Physical Review Letters. 2010;105(12). doi:10.1103/physrevlett.105.126102
LibreCat: /record/13827
DOI: 10.1103/physrevlett.105.126102

Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Defects in carbon implanted silicon calculated by classical potentials and first-principles methods. Physical Review B. 2010;82(9). doi:10.1103/physrevb.82.094110
LibreCat: /record/13828
DOI: 10.1103/physrevb.82.094110

Krivosheeva AV, Sanna S, Schmidt WG. First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2). Computational Materials Science. 2010;49(4):895-898. doi:10.1016/j.commatsci.2010.06.043
LibreCat: /record/13829
DOI: 10.1016/j.commatsci.2010.06.043

Rauls E, Wiebe J, Schmidt WG. Understanding the cubic AlN growth plane from first principles. Journal of Crystal Growth. 2010;312:2892-2895. doi:10.1016/j.jcrysgro.2010.07.027
LibreCat: /record/13830
DOI: 10.1016/j.jcrysgro.2010.07.027

Speiser E, Chandola S, Hinrichs K, et al. Metal-insulator transition in Si(111)-(4×1)/(8×2)-In studied by optical spectroscopy. physica status solidi (b). 2010;247(8):2033-2039. doi:10.1002/pssb.200983961
LibreCat: /record/13831
DOI: 10.1002/pssb.200983961

Thierfelder C, Schmidt WG. First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111). Physical Review B. 2010;82(11). doi:10.1103/physrevb.82.115402
LibreCat: /record/13832
DOI: 10.1103/physrevb.82.115402

Sanna S, Schmidt WG. Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory. Physical Review B. 2010;81(21). doi:10.1103/physrevb.81.214116
LibreCat: /record/13833
DOI: 10.1103/physrevb.81.214116

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

Scholle A, Greulich-Weber S, As DJ, et al. Magnetic characterization of conductance electrons in GaN. physica status solidi (b). 2010;247(7):1728-1731. doi:10.1002/pssb.200983582
LibreCat: /record/13835
DOI: 10.1002/pssb.200983582

Rauls E, Blankenburg S, Schmidt WG. Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). Physical Review B. 2010;81(12). doi:10.1103/physrevb.81.125401
LibreCat: /record/13836
DOI: 10.1103/physrevb.81.125401

Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science Forum. 2010;645-648:403-406. doi:10.4028/www.scientific.net/msf.645-648.403
LibreCat: /record/13837
DOI: 10.4028/www.scientific.net/msf.645-648.403

Sanna S, Schmidt WG. GaN growth on LiNbO3 (0001) - a first-principles simulation. physica status solidi (c). 2010;7(7-8):2272-2274. doi:10.1002/pssc.200983649
LibreCat: /record/13838
DOI: 10.1002/pssc.200983649

Blankenburg S, Schmidt WG. Temperature dependent stability of self-assembled molecular rows. physica status solidi (c). 2010;7(2):415-417. doi:10.1002/pssc.200982460
LibreCat: /record/13839
DOI: 10.1002/pssc.200982460

Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. physica status solidi (c). 2010;7(2):153-156. doi:10.1002/pssc.200982459
LibreCat: /record/13841
DOI: 10.1002/pssc.200982459

Sanna S, Gavrilenko AV, Schmidt WG. Ab initio investigation of the LiNbO3(0001) surface. physica status solidi (c). 2010;7(2):145-148. doi:10.1002/pssc.200982456
LibreCat: /record/13842
DOI: 10.1002/pssc.200982456

Wippermann S, Schmidt WG, Thissen P, Grundmeier G. Dissociative and molecular adsorption of water on;1-Al2O3(0001). physica status solidi (c). 2010;7(2):137-140. doi:10.1002/pssc.200982423
LibreCat: /record/13843
DOI: 10.1002/pssc.200982423

Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. physica status solidi (c). 2009:153-156. doi:10.1002/pssc.200982459
LibreCat: /record/13576
DOI: 10.1002/pssc.200982459

Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular rows. physica status solidi (c). 2009;7(2):153-156. doi:10.1002/pssc.200982459
LibreCat: /record/13577
DOI: 10.1002/pssc.200982459

Sanna S, Gavrilenko AV, Schmidt WG. Ab initioinvestigation of the LiNbO3(0001) surface. physica status solidi (c). 2009:145-148. doi:10.1002/pssc.200982456
LibreCat: /record/13578
DOI: 10.1002/pssc.200982456

Sanna S, Gavrilenko AV, Schmidt WG. Ab initioinvestigation of the LiNbO3(0001) surface. physica status solidi (c). 2009;7(2):145-148. doi:10.1002/pssc.200982456
LibreCat: /record/13579
DOI: 10.1002/pssc.200982456

Wippermann S, Schmidt WG, Thissen P, Grundmeier G. Dissociative and molecular adsorption of water on;1-Al2O3(0001). physica status solidi (c). 2009;7(2):137-140. doi:10.1002/pssc.200982423
LibreCat: /record/13580
DOI: 10.1002/pssc.200982423

Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Vacancy clusters created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter. 2009;404:4742-4744. doi:10.1016/j.physb.2009.08.123
LibreCat: /record/13583
DOI: 10.1016/j.physb.2009.08.123

Thissen P, Grundmeier G, Wippermann S, Schmidt WG. Water adsorption on the ;1-Al2O3(0001) surface. Physical Review B. 2009;80(24). doi:10.1103/physrevb.80.245403
LibreCat: /record/13655
DOI: 10.1103/physrevb.80.245403

Sanna S, Schmidt WG, Frauenheim T, Gerstmann U. Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B. 2009;80(10). doi:10.1103/physrevb.80.104120
LibreCat: /record/13657
DOI: 10.1103/physrevb.80.104120

Passmann R, Favero P, Schmidt WG, et al. Adsorption structure of cyclopentene on InP(001)(2×4). Physical Review B. 2009;80(12). doi:10.1103/physrevb.80.125303
LibreCat: /record/13658
DOI: 10.1103/physrevb.80.125303

Blankenburg S, Rauls E, Schmidt WG. Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures. The Journal of Physical Chemistry C. 2009;113:12653-12657. doi:10.1021/jp902337p
LibreCat: /record/13659
DOI: 10.1021/jp902337p

Chandola S, Hinrichs K, Gensch M, et al. Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response. Physical Review Letters. 2009;102(22). doi:10.1103/physrevlett.102.226805
LibreCat: /record/13660
DOI: 10.1103/physrevlett.102.226805