Prof. Dr. Wolf Gero Schmidt

Contact

Biography

Publications

Theoretical Materials Physics

Head - Professor - Lehrstuhlinhaber

VCard

Center for Optoelectronics and Photonics (CeOPP)

Committee - Professor

VCard

Paderborn Center for Parallel Computing (PC2) > Vorstand

Member - Professor

VCard

Phone:

+49 5251 60-2335

Phone:

05251/60-2677

Fax:

+49 5251 60-3435

E-mail:

w.g.schmidt(at)upb(dot)de

Office:

N3.347

Web:

Homepage

Visitor:

Pohlweg 55
33098 Paderborn

Fakultät für Naturwissenschaften

Dean - Professor

VCard

Phone:

+49 5251 60-2679

Fax:

+49 5251 60-3216

2018 - today	Dean of the Faculty of Science
2016 - 2018	Vice Dean of the Faculty of Science
2010	Chair offer (W3) from Bielefeld Univ, declined
2006	Full Prof (W3) in theoretical physics, Paderborn Univ
2005	Assoc Prof, Massey Univ, New Zealand
2002	Habilitation, Jena Univ
2001	Adjunct Assistant Prof, North Carolina State Univ, USA
1997 - 1999	Postdoctoral fellow with J Bernholc, NC State U, USA
1997	PhD in physics with Friedhelm Bechstedt, Jena Univ
1994	Visiting researcher with WS Verwoerd, University of South Africa
1993	Visiting researcher with GP Srivastava, Exeter Univ, UK
1988 - 1993	Diploma studies in physics, Jena Univ

Open list in Research Information System

2020

Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures

H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020)(124), pp. 6090-6102

DOI

Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures

E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface Science Reports (2020), 75(1)

DOI

Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework

M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics (2020), 22, pp. 8513-8521

Abstract

DOI

EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.

Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces

C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters (2020), 124(14)

DOI

Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits

T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020), 2(2)

DOI

2019

Quasiparticle and excitonic effects in the optical response of KNbO3

F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials (2019)

DOI

Oxygen and potassium vacancies in KTP calculated from first principles

A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter (2019)

DOI

Water Splitting Reaction at Polar Lithium Niobate Surfaces

C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019), pp. 3850-3859

DOI

Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy

C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B (2019), 99(15)

DOI

Potassium titanyl phosphate (KTP) quasiparticle energies and optical response

S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials (2019)

DOI

2018

Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)

H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018), pp. 6787-6797

DOI

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes

P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018), pp. 712-716

DOI

Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution

N. Esser, W.G. Schmidt, physica status solidi (b) (2018)(256)

DOI

Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation

Z. Mamiyev, T. Lichtenstein, C. Tegenkamp, C. Braun, W.G. Schmidt, S. Sanna, H. Pfnür, Physical Review Materials (2018), 2(6)

DOI

Temperature stabilizes rough Au/Ge(001) surface reconstructions

K. Seino, S. Sanna, W.G. Schmidt, Surface Science (2018), 667, pp. 101-104

DOI

Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis

M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018), pp. 6412-6420

DOI

Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex

M. Naumova, D. Khakhulin, M. Rebarz, M. Rohrmüller, B. Dicke, M. Biednov, A. Britz, S. Espinoza, B. Grimm-Lebsanft, M. Kloz, N. Kretzschmar, A. Neuba, J. Ortmeyer, R. Schoch, J. Andreasson, M. Bauer, C. Bressler, W.G. Schmidt, G. Henkel, M. Rübhausen, Physical Chemistry Chemical Physics (2018), pp. 6274-6286

Abstract

DOI

A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.

Electric Field Induced Raman Scattering at the Sb-InP(110) Interface: The Surface Dipole Contribution

N. Esser, W.G. Schmidt, physica status solidi (b) (2018)

DOI

Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism

M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials (2018)

DOI

Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC

T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B (2018), 98(19)

DOI

Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]

M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials (2018), 2(1)

DOI

Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition

C.W. Nicholson, A. Lücke, W.G. Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, M. Wolf, Science (2018), pp. 821-825

Abstract

DOI

<jats:p>Ultrafast nonequilibrium dynamics offer a route to study the microscopic interactions that govern macroscopic behavior. In particular, photoinduced phase transitions (PIPTs) in solids provide a test case for how forces, and the resulting atomic motion along a reaction coordinate, originate from a nonequilibrium population of excited electronic states. Using femtosecond photoemission, we obtain access to the transient electronic structure during an ultrafast PIPT in a model system: indium nanowires on a silicon(111) surface. We uncover a detailed reaction pathway, allowing a direct comparison with the dynamics predicted by ab initio simulations. This further reveals the crucial role played by localized photoholes in shaping the potential energy landscape and enables a combined momentum- and real-space description of PIPTs, including the ultrafast formation of chemical bonds.</jats:p>

Signatures of transient Wannier-Stark localization in bulk gallium arsenide

C. Schmidt, J. Bühler, A. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications (2018), 9, pp. 2890

DOI

Spin pairing versus spin chains at Si(553)-Au surfaces

C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B (2018), 98(12)

DOI

Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy

T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B (2018), 97(11)

DOI

Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction

B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B (2018), 97(3)

DOI

Probing quasi-one-dimensional band structures by plasmon spectroscopy

T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B (2018), 97(16)

DOI

2017

Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory

M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials (2017)

DOI

New pyridinium based ionic dyes for the hydrogen evolution reaction

D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017), pp. 142-149

DOI

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition

A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017), pp. 2276-2282

DOI

X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization

H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C (2017), 121, pp. 2192-2200

DOI

Zn–VI quasiparticle gaps and optical spectra from many-body calculations

A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter (2017)

DOI

LiNbO3 surfaces from a microscopic perspective

S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017)

DOI

Current density analysis of electron transport through molecular wires in open quantum systems

D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry (2017), 38, pp. 1685-1692

DOI

Electron paramagnetic resonance calculations for hydrogenated Si surfaces

M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B (2017), 95(12)

DOI

Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides

A. Riefer, W.G. Schmidt, Physical Review B (2017), 96(23)

DOI

Optically excited structural transition in atomic wires on surfaces at the quantum limit

T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature (2017), 544, pp. 207-211

DOI

Tuning the conductivity along atomic chains by selective chemisorption

F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B (2017), 95(12)

DOI

Si(775)-Au atomic chains: Geometry, optical properties, and spin order

C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials (2017), 1(5)

DOI

[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus

M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017), pp. 1752-1761

DOI

Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing

D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017), pp. 727-732

DOI

Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites

M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017)

DOI

On-Surface Site-Selective Cyclization of Corrole Radicals

S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017), pp. 3383-3391

DOI

Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering (2017), pp. 1-13

Abstract

DOI

<jats:p>We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">K</mml:mi><mml:mi mathvariant="normal">N</mml:mi><mml:mi mathvariant="normal">b</mml:mi><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant="normal">3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M2"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">K</mml:mi><mml:mi mathvariant="normal">N</mml:mi><mml:mi mathvariant="normal">b</mml:mi><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant="normal">3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.</jats:p>

2016

Vibrational properties ofLiNb1−xTaxO3mixed crystals

M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016)

DOI

Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles

A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B (2016), 120, pp. 5572-5580

DOI

Grand canonical Peierls transition in In/Si(111)

E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review B (2016), 93(24)

DOI

Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array

H.W. Yeom, D.M. Oh, S. Wippermann, W.G. Schmidt, ACS Nano (2016), 10, pp. 810-814

DOI

Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)

F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne, J. Wollschläger, Physical Review B (2016), 94(20)

DOI

Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State

N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry (2016), 55, pp. 11694-11706

DOI

Atomic size effects studied by transport in single silicide nanowires

I. Miccoli, F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B (2016)

DOI

LiNbO3electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects

A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B (2016)

DOI

Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations

M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B (2016), 94(23)

DOI

Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2

M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2016), 37(23-24), pp. 2181-2192

DOI

A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water

W. Schöfberger, F. Faschinger, S. Chattopadhyay, S. Bhakta, B. Mondal, J.A.A.W. Elemans, S. Müllegger, S. Tebi, R. Koch, F. Klappenberger, M. Paszkiewicz, J.V. Barth, E. Rauls, H. Aldahhak, W.G. Schmidt, A. Dey, Angewandte Chemie International Edition (2016), pp. 2350-2355

DOI

LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles

M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, physica status solidi (b) (2016), 253(4), pp. 683-689

DOI

Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires

E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B (2016), 94(7)

DOI

Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces

A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C (2016), 10, pp. 11926-11937

DOI

Rare-earth silicide thin films on the Si(111) surface

S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, M. Dähne, Physical Review B (2016), 93(19)

DOI

Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)

S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology (2016), 27

DOI

Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces

A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics (2016), 18, pp. 32891-32902

Abstract

DOI

We report a combined experiment-theory study on low energy vibrational modes in fluorescence spectra of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) molecules.

2015

Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles

S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015), pp. 145-150

DOI

LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles

M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, physica status solidi (b) (2015), 253(4), pp. 683-689

DOI

Mechanism for nuclear and electron spin excitation by radio frequency current

S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. Koch, Physical Review B (2015), 92(22)

DOI

The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†

M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, W.G. Schmidt, Journal of Computational Chemistry (2015), 36(21-22), pp. 1672-1685

DOI

Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals

A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B (2015), 91

DOI

GaNm-plane: Atomic structure, surface bands, and optical response

M. Landmann, E. Rauls, W.G. Schmidt, M. Neumann, E. Speiser, N. Esser, Physical Review B (2015)

DOI

Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces

H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2015), pp. 278-281

DOI

Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol

P. Thissen, E. Fuchs, K. Roodenko, T. Peixoto, B. Batchelor, D. Smith, W.G. Schmidt, Y. Chabal, The Journal of Physical Chemistry C (2015), 119, pp. 16947-16953

DOI

Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films

C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B (2015), 91(19)

DOI

GaNm-plane: Atomic structure, surface bands, and optical response

M. Landmann, E. Rauls, W.G. Schmidt, M. Neumann, E. Speiser, N. Esser, Physical Review B (2015), 91

DOI

Phonon dispersion and zero-point renormalization of LiNbO3from density-functional perturbation theory

M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter (2015), 27

DOI

Diindenoperylene adsorption on Cu(111) studied with density-functional theory

H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015), pp. 260-265

DOI

A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry

A. Neuba, M. Rohrmüller, R. Hölscher, W.G. Schmidt, G. Henkel, Inorganica Chimica Acta (2015), 430, pp. 225-238

DOI

Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces

C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015), pp. 9342-9346

DOI

Defect complexes in congruentLiNbO3and their optical signatures

Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015)

DOI

Interwire coupling forIn(4×1)/Si(111) probed by surface transport

F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G. Schmidt, C. Tegenkamp, Physical Review B (2015), 92(8)

DOI

Raman scattering efficiency inLiTaO3andLiNbO3crystals

S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B (2015)

DOI

Water adsorbate influence on the Cu(110) surface optical response

A. Baghbanpourasl, W.G. Schmidt, M. Denk, C. Cobet, M. Hohage, P. Zeppenfeld, K. Hingerl, Surface Science (2015), 641, pp. 231-236

DOI

Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT

A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B (2015), 119, pp. 6481-6491

DOI

Structure formation in diindenoperylene thin films on copper(111)

H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W.G. Schmidt, E. Rauls, Physical Chemistry Chemical Physics (2015), 17, pp. 8776-8783

Abstract

DOI

First-principles calculations were combined with scanning tunneling microscopy (STM) measurements to analyze the adsorption of diindenoperylene (DIP) molecules on Cu(111) surfaces.

2014

Rashba splitting and relativistic energy shifts in In/Si(111) nanowires

U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical Review B (2014), 89(16)

DOI

IntrinsicLiNbO3point defects from hybrid density functional calculations

Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2014), 89(9)

DOI

Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model

Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014)

DOI

Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface

Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C (2014), 118, pp. 29911-29918

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Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)

A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2014), 35(29-30), pp. 2146-2161

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Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge

S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014), pp. 70-78

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Modeling LiNbO3 Surfaces at Ambient Conditions

R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014), pp. 10213-10220

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Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations

D.M. Oh, S. Wippermann, W.G. Schmidt, H.W. Yeom, Physical Review B (2014), 90(15)

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The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides

M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter (2014), 26

DOI

Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory

S. Sanna, W.G. Schmidt, S. Rode, S. Klassen, A. Kühnle, Physical Review B (2014), 89(7)

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Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001)

S. Sanna, W.G. Schmidt, P. Thissen, The Journal of Physical Chemistry C (2014), 118, pp. 8007-8013

DOI

2013

Friggeet al.Reply:

T. Frigge, 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 (2013), 111, pp. 149602

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Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals

S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics (2013), 447, pp. 63-68

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Optical response of stoichiometric and congruent lithium niobate from first-principles calculations

A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B (2013), 87(19)

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Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces

S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B (2013), 88

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Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview

J. Eberhard, I. Stoll, R. Brockhinke, B. Neumann, H. Stammler, A. Riefer, E. Rauls, W.G. Schmidt, J. Mattay, CrystEngComm (2013), 15(21)

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Adsorption of PTCDA on NaCl(100) and KCl(100)

H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2013), 617, pp. 242-248

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Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry (2013), 34, pp. 1035-1045

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Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations

R.C. Longo, K. Cho, W.G. Schmidt, Y.J. Chabal, P. Thissen, Advanced Functional Materials (2013), 23, pp. 3471-3477

DOI

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