A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.
LibreCat: /record/13459
DOI: 10.1039/c6cp05661j

A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” Physical Review B, vol. 93, no. 7, 2016.
LibreCat: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004

M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016.
LibreCat: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

F. Timmer et al., “Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111),” Physical Review B, vol. 94, no. 20, 2016.
LibreCat: /record/13475
DOI: 10.1103/physrevb.94.205431

N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016.
LibreCat: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

M. Witte et al., “Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016.
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” Physical Review B, vol. 94, no. 7, 2016.
LibreCat: /record/13478
DOI: 10.1103/physrevb.94.075417

A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016.
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces,” The Journal of Physical Chemistry C, vol. 10, pp. 11926–11937, 2016.
LibreCat: /record/13480
DOI: 10.1021/acs.jpcc.6b01956

E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016.
LibreCat: /record/13481
DOI: 10.1103/physrevb.93.241407

S. Sanna et al., “Rare-earth silicide thin films on the Si(111) surface,” Physical Review B, vol. 93, no. 19, 2016.
LibreCat: /record/13485
DOI: 10.1103/physrevb.93.195407

M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016.
LibreCat: /record/13487
DOI: 10.1002/jcc.24289

I. Miccoli et al., “Atomic size effects studied by transport in single silicide nanowires,” Physical Review B, 2016.
LibreCat: /record/13488
DOI: 10.1103/physrevb.93.125412

W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016.
LibreCat: /record/13491
DOI: 10.1002/anie.201508404

S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, 2016.
LibreCat: /record/13492
DOI: 10.1088/0957-4484/27/2/025704

A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016.
LibreCat: /record/13815
DOI: 10.1039/c6cp05661j

H. W. Yeom, D. M. Oh, S. Wippermann, and W. G. Schmidt, “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array,” ACS Nano, vol. 10, pp. 810–814, 2016.
LibreCat: /record/13816
DOI: 10.1021/acsnano.5b05925

M. Rüsing et al., “Vibrational properties of LiNb1xTaxO3 mixed crystals,”10.1103/physrevb.93.184305__Physical Review B, 2016, doi:10.1103/physrevb.93.184305 .
LibreCat: /record/10026
DOI: 10.1103/physrevb.93.184305

M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, 2015.
LibreCat: /record/10030
DOI: 10.1088/0953-8984/27/38/385402
WoS: 000362549700004
PMID: 26337951

S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015.
LibreCat: /record/13493
DOI: 10.1103/physrevb.92.220418

H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” Surface Science, pp. 278–281, 2015.
LibreCat: /record/13494
DOI: 10.1016/j.susc.2015.01.013

H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” Surface Science, pp. 260–265, 2015.
LibreCat: /record/13495
DOI: 10.1016/j.susc.2015.03.007

F. Edler et al., “Interwire coupling forIn(4×1)/Si(111) probed by surface transport,” Physical Review B, vol. 92, no. 8, 2015.
LibreCat: /record/13496
DOI: 10.1103/physrevb.92.085426

A. Baghbanpourasl et al., “Water adsorbate influence on the Cu(110) surface optical response,” Surface Science, vol. 641, pp. 231–236, 2015.
LibreCat: /record/13497
DOI: 10.1016/j.susc.2015.07.020

M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. Schmidt, “The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations,” Journal of Computational Chemistry, vol. 36, no. 21–22, pp. 1672–1685, 2015.
LibreCat: /record/13498
DOI: 10.1002/jcc.23983

P. Thissen et al., “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol,” The Journal of Physical Chemistry C, vol. 119, pp. 16947–16953, 2015.
LibreCat: /record/13499
DOI: 10.1021/acs.jpcc.5b03816

A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann, “Influence of Structural Defects and Oxidation onto Hole Conductivity in HT,” The Journal of Physical Chemistry B, vol. 119, pp. 6481–6491, 2015.
LibreCat: /record/13500
DOI: 10.1021/acs.jpcb.5b03615

C. Klein et al., “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015.
LibreCat: /record/13502
DOI: 10.1103/physrevb.91.195441

H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015.
LibreCat: /record/13503
DOI: 10.1039/c4cp05271d

S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, vol. 103, pp. 145–150, 2015.
LibreCat: /record/13504
DOI: 10.1016/j.commatsci.2015.03.025

H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015.
LibreCat: /record/13505
DOI: 10.1039/c4cp05271d

A. Sanson et al., “Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals,” Physical Review B, vol. 91, 2015.
LibreCat: /record/13506
DOI: 10.1103/physrevb.91.094109

M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, vol. 91, 2015.
LibreCat: /record/13507
DOI: 10.1103/physrevb.91.035302

A. Neuba, M. Rohrmüller, R. Hölscher, W. G. Schmidt, and G. Henkel, “A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry,” Inorganica Chimica Acta, vol. 430, pp. 225–238, 2015.
LibreCat: /record/13818
DOI: 10.1016/j.ica.2015.03.015

I. Oreshnikov, R. Driben, and A. V. Yulin, “Interaction of high-order solitons with external dispersive waves,”10.1364/ol.40.005554__Optics Letters, Art. no. 5554, 2015, doi:10.1364/ol.40.005554 .
LibreCat: /record/22947
DOI: 10.1364/ol.40.005554

R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient Conditions,” The Journal of Physical Chemistry C, pp. 10213–10220, 2014.
LibreCat: /record/10036
DOI: 10.1021/jp502936f

Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt, “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,” The Journal of Physical Chemistry C, vol. 118, pp. 29911–29918, 2014.
LibreCat: /record/13508
DOI: 10.1021/jp509663s

D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations,” Physical Review B, vol. 90, no. 15, 2014.
LibreCat: /record/13509
DOI: 10.1103/physrevb.90.155432

A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II),” Journal of Computational Chemistry, vol. 35, no. 29–30, pp. 2146–2161, 2014.
LibreCat: /record/13510
DOI: 10.1002/jcc.23740

M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1xO2hybrid oxides,” Journal of Physics: Condensed Matter, vol. 26, 2014.
LibreCat: /record/13511
DOI: 10.1088/0953-8984/26/25/253201

S. Sanna, W. G. Schmidt, and P. Thissen, “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001),” The Journal of Physical Chemistry C, vol. 118, pp. 8007–8013, 2014.
LibreCat: /record/13512
DOI: 10.1021/jp500170t

U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba splitting and relativistic energy shifts in In/Si(111) nanowires,” Physical Review B, vol. 89, no. 16, 2014.
LibreCat: /record/13513
DOI: 10.1103/physrevb.89.165431

Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid density functional calculations,” Physical Review B, vol. 89, no. 9, 2014.
LibreCat: /record/13514
DOI: 10.1103/physrevb.89.094111

S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge,” Applied Surface Science, pp. 70–78, 2014.
LibreCat: /record/13515
DOI: 10.1016/j.apsusc.2014.01.104

S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory,” Physical Review B, vol. 89, no. 7, 2014.
LibreCat: /record/13516
DOI: 10.1103/physrevb.89.075403

A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
LibreCat: /record/18475
DOI: 10.1007/978-3-319-02165-2_8
WoS: 000360004100009

A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory,” Journal of Computational Chemistry, vol. 35, no. 1–2, pp. 1–17, 2013.
LibreCat: /record/13517
DOI: 10.1002/jcc.23449

T. Frigge et al., “Friggeet al.Reply:,” Physical Review Letters, vol. 111, p. 149602, 2013.
LibreCat: /record/13518
DOI: 10.1103/physrevlett.111.149602

A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
LibreCat: /record/13519
DOI: 10.1080/00150193.2013.821904

S. Sanna et al., “Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces,” Physical Review B, vol. 88, 2013.
LibreCat: /record/13521
DOI: 10.1103/physrevb.88.115422

H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” Surface Science, vol. 617, pp. 242–248, 2013.
LibreCat: /record/13522
DOI: 10.1016/j.susc.2013.08.003

R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal, and P. Thissen, “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations,” Advanced Functional Materials, vol. 23, pp. 3471–3477, 2013.
LibreCat: /record/13523
DOI: 10.1002/adfm.201202808

A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” Physical Review B, vol. 87, no. 19, 2013.
LibreCat: /record/13525
DOI: 10.1103/PhysRevB.87.195208
WoS: 000319391000002

J. Eberhard et al., “Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview,” CrystEngComm, vol. 15, no. 21, 2013.
LibreCat: /record/13526
DOI: 10.1039/c2ce26388b

M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-;c-oxo and ;c-;72:;72-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” Journal of Computational Chemistry, vol. 34, pp. 1035–1045, 2013.
LibreCat: /record/13527
DOI: 10.1002/jcc.23230

B. M. George et al., “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” Physical Review Letters, vol. 110, no. 13, 2013.
LibreCat: /record/13528
DOI: 10.1103/physrevlett.110.136803

A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
LibreCat: /record/13819
DOI: 10.1080/00150193.2013.821904

S. Sanna et al., “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,”10.1080/00150193.2013.821893__Ferroelectrics, vol. 447, no. 1, pp. 63–68, 2013, doi:10.1080/00150193.2013.821893 .
LibreCat: /record/13520
DOI: 10.1080/00150193.2013.821893

M. Landmann et al., “Transition energies and direct-indirect band gap crossing in zinc-blende AlxGxN,”10.1103/physrevb.87.195210__Physical Review B, vol. 87, no. 19, 2013, doi:10.1103/physrevb.87.195210 .
LibreCat: /record/13524
DOI: 10.1103/physrevb.87.195210

C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals,” The Journal of Physical Chemistry C, vol. 116, pp. 24098–24106, 2012.
LibreCat: /record/13531
DOI: 10.1021/jp307316r

S. Wall et al., “Atomistic Picture of Charge Density Wave Formation at Surfaces,” Physical Review Letters, vol. 109, no. 18, 2012.
LibreCat: /record/13534
DOI: 10.1103/physrevlett.109.186101

S. Sanna and W. G. Schmidt, “Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 59, no. 9, pp. 1925–1928, 2012.
LibreCat: /record/13535
DOI: 10.1109/tuffc.2012.2408

A. Riefer, S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Linear and nonlinear optical response of LiNbO3 calculated from first principles,” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, pp. 1929–1933, 2012.
LibreCat: /record/13536
DOI: 10.1109/tuffc.2012.2409

A. Riefer, S. Sanna, and W. G. Schmidt, “Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces,” Physical Review B, vol. 86, no. 12, 2012.
LibreCat: /record/13538
DOI: 10.1103/physrevb.86.125410

S. Rode et al., “Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy,” Physical Review B, vol. 86, no. 7, 2012.
LibreCat: /record/13539
DOI: 10.1103/physrevb.86.075468

M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and W. G. Schmidt, “Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2,” Physical Review B, vol. 86, no. 6, 2012.
LibreCat: /record/13541
DOI: 10.1103/physrevb.86.064201

P. Thissen et al., “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces,” Journal of the American Chemical Society, vol. 134, pp. 8869–8874, 2012.
LibreCat: /record/13542
DOI: 10.1021/ja300270w

E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free phthalocyanine molecules and Au(110) substrates,” Surface Science, vol. 606, pp. 1120–1125, 2012.
LibreCat: /record/13543
DOI: 10.1016/j.susc.2012.03.010

M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed Matter, vol. 24, 2012.
LibreCat: /record/13545
DOI: 10.1088/0953-8984/24/19/195503

A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay, “-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response,” Physical Review B, vol. 85, no. 16, 2012.
LibreCat: /record/13546
DOI: 10.1103/physrevb.85.165202

P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. Schmidt, “pH-dependent structure and energetics of O/MgO(100),” Surface Science, vol. 606, pp. 902–907, 2012.
LibreCat: /record/13548
DOI: 10.1016/j.susc.2012.01.018

R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the LiNbO3(0001) surface,” physica status solidi (c), vol. 9, no. 6, pp. 1361–1365, 2012.
LibreCat: /record/13560
DOI: 10.1002/pssc.201100534

W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4×1)/(8×2) nanowires: Electron transport, entropy, and metal-insulator transition,” physica status solidi (b), vol. 249, no. 2, pp. 343–359, 2012.
LibreCat: /record/13820
DOI: 10.1002/pssb.201100457

F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,”10.1002/pssc.201200198__physica status solidi (c), vol. 9, no. 10–11, pp. 1968–1973, 2012, doi:10.1002/pssc.201200198 .
LibreCat: /record/4136
DOI: 10.1002/pssc.201200198

G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, and W. G. Schmidt, “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy,” Ferroelectrics, vol. 420, pp. 44–48, 2011.
LibreCat: /record/13561
DOI: 10.1080/00150193.2011.594774

W. G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann, “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, vol. 84, no. 11, 2011.
LibreCat: /record/13563
DOI: 10.1103/physrevb.84.115416

L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in ZnSe,” Physical Review B, vol. 84, no. 11, 2011.
LibreCat: /record/13564
DOI: 10.1103/physrevb.84.115201

S. Müllegger et al., “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System,” ACS Nano, vol. 5, no. 8, pp. 6480–6486, 2011.
LibreCat: /record/13565
DOI: 10.1021/nn201708c

F. Hoehne et al., “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,” Physical Review Letters, vol. 106, no. 19, 2011.
LibreCat: /record/13566
DOI: 10.1103/physrevlett.106.196101

A. Konopka et al., “Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors,” Optical Materials, vol. 33, pp. 1041–1044, 2011.
LibreCat: /record/13567
DOI: 10.1016/j.optmat.2010.12.005

C. Mietze et al., “Band offsets in cubic GaN/AlN superlattices,” Physical Review B, vol. 83, no. 19, 2011.
LibreCat: /record/13568
DOI: 10.1103/physrevb.83.195301

P. P. Favero, A. C. Ferraz, W. G. Schmidt, and R. Miotto, “Driving forces for the adsorption of cyclopentene on InP(001),” Surface Science, vol. 605, pp. 824–830, 2011.
LibreCat: /record/13569
DOI: 10.1016/j.susc.2011.01.027

S. Müllegger et al., “Asymmetric saddling of single porphyrin molecules on Au(111),” Physical Review B, vol. 83, no. 16, 2011.
LibreCat: /record/13570
DOI: 10.1103/physrevb.83.165416

C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, and W. G. Schmidt, “Methane adsorption on graphene from first principles including dispersion interaction,” Surface Science, vol. 605, pp. 746–749, 2011.
LibreCat: /record/13571
DOI: 10.1016/j.susc.2011.01.012

S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, pp. 1751–1756, 2011.
LibreCat: /record/13823
DOI: 10.1109/tuffc.2011.2012

F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon,” Physical Review B, vol. 84, no. 6, 2011.
LibreCat: /record/13824
DOI: 10.1103/physrevb.84.064126

S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “Barium titanate ground- and excited-state properties from first-principles calculations,” Physical Review B, vol. 83, no. 5, 2011.
LibreCat: /record/13825
DOI: 10.1103/physrevb.83.054112

S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,”10.1080/00150193.2011.594396__Ferroelectrics, vol. 419, no. 1, pp. 1–8, 2011, doi:10.1080/00150193.2011.594396 .
LibreCat: /record/4543
DOI: 10.1080/00150193.2011.594396

C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no. 2, pp. 362–365, 2010.
LibreCat: /record/13573
DOI: 10.1002/pssc.200982473
WoS: 000284313000057

U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010.
LibreCat: /record/13574
DOI: 10.1002/pssc.200982462

S. Wippermann et al., “Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles,” physica status solidi (c), vol. 7, no. 2, pp. 133–136, 2010.
LibreCat: /record/13581
DOI: 10.1002/pssc.200982413

C. Bihler et al., “Manganese-hydrogen complexes inGxMnxN,” Physical Review B, vol. 80, no. 20, 2010.
LibreCat: /record/13656
DOI: 10.1103/physrevb.80.205205

S. Blankenburg, E. Rauls, and W. G. Schmidt, “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization,” The Journal of Physical Chemistry Letters, vol. 1, pp. 3266–3270, 2010.
LibreCat: /record/13826
DOI: 10.1021/jz101389u

S. Wippermann and W. G. Schmidt, “Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array,” Physical Review Letters, vol. 105, no. 12, 2010.
LibreCat: /record/13827
DOI: 10.1103/physrevlett.105.126102

F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Defects in carbon implanted silicon calculated by classical potentials and first-principles methods,” Physical Review B, vol. 82, no. 9, 2010.
LibreCat: /record/13828
DOI: 10.1103/physrevb.82.094110

A. V. Krivosheeva, S. Sanna, and W. G. Schmidt, “First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2),” Computational Materials Science, vol. 49, no. 4, pp. 895–898, 2010.
LibreCat: /record/13829
DOI: 10.1016/j.commatsci.2010.06.043

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

E. Speiser et al., “Metal-insulator transition in Si(111)-(4×1)/(8×2)-In studied by optical spectroscopy,” physica status solidi (b), vol. 247, no. 8, pp. 2033–2039, 2010.
LibreCat: /record/13831
DOI: 10.1002/pssb.200983961

C. Thierfelder and W. G. Schmidt, “First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111),” Physical Review B, vol. 82, no. 11, 2010.
LibreCat: /record/13832
DOI: 10.1103/physrevb.82.115402

S. Sanna and W. G. Schmidt, “Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory,” Physical Review B, vol. 81, no. 21, 2010.
LibreCat: /record/13833
DOI: 10.1103/physrevb.81.214116