Publications AG Rohlfing


2021 · 2020 · 2019 · 2018 · 2017 · 2016 · 2015 · 2014 · 2013 · 2012 · 2011

2010 · 2009 · 2008 · 2007 · 2006 · 2005 · 2004 · 2003 · 2002 · 2001 · 2000

1999 · 1998 · 1997 · 1996 · 1995 · 1994 · 1993 · 1992 · 1991 · 1990 · 1988


2022

A. Kirchhoff, T. Deilmann, P. Krüger, and M. Rohlfing
Electronic and optical properties of a hexagonal boron nitride monolayer in its pristine form and with point defects from first principles
Phys. Rev. B 106, 045118 (2022)

M. Holtmann, P. Krüger, K. Miyamoto, T. Okuda, P.J. Grenz, S. Kumar, K. Shimada, and M. Donath
Distinct Tamm and Shockley surface states on Re(0001) mixed by spin-orbit interaction
Phys. Rev. B 105, L241412 (2022)

I. Niehues, T. Deilmann, J. Kutrowska-Girzycka, A. Taghizadeh, L. Bryja, U. Wurstbauer, R. Bratschitsch, and J. Jadczak
Uniaxial strain tuning of Raman spectra of a ReS2 monolayer
Phys. Rev. B. 105, 205432 (2022)


F. Schöttke, S. Schemmelmann, P. Krüger and Markus Donath
Rashba-split image-potential state and unoccupied surface electronic structure of Re(0001)
Phys. Rev. B 105, 155419 (2022)


2021

L. Eschmann, J. Neuendorf, and M. Rohlfing
Impact of electron-phonon interaction on metal-organic interface states
Phys. Rev. B 104, L241102 (2021)


L. Eschmann, J. Neuendorf, and M. Rohlfing
Graphene and NTCDA adsorbed on Ag(111): Temperature-dependent binding distance and phonon coupling to the interface state
Phys. Rev. B 104, 245403 (2021)


S. Schemmelmann, P. Krüger, F. Schöttke, and M. Donath
Rashba-split surface state and spin-dependent photon emission from Re(0001) at Γ
Phys. Rev. B 104, 205425 (2021)


T. Lettmann and M. Rohlfing
Finite-momentum excitons in rubrene single crystals
Phys. Rev. B 104, 115427 (2021)


H. Osthues, C. Schwermann, J.A. Preuß, T. Deilmann, R. Bratschitsch, M. Rohlfing, and N.L. Doltsinis
Covalent photofunctionalization and electronic repair of 2H-MoS2 via nitrogen incorporation
Phys. Chem. Chem. Phys. 23, 18517 (2021)


M.N. Gjerding, A. Taghizadeh, A. Rasmussen, S. Ali, F. Bertoldo, T. Deilmann, N. Knøsgaard, M. Kruse, A.H. Larsen, S. Manti, T.G. Pedersen, U. Petralanda, T. Skovhus, M.K. Svendsen, J.J. Mortensen, T. Olsen, and K.S. Thygesen
Recent Progress of the Computational 2D Materials Database (C2DB)
2D Mater. 8, 044002 (2021)


N. Peimyoo, T. Deilmann, F. Withers, J. Escolar, D. Nutting, T. Taniguchi, K. Watanabe, A. Taghizadeh, M.F. Craciun, K.S. Thygesen, and S. Russo
Electrical tuning of optically active interlayer excitons in bilayer MoS2
Nature Nanotechnology 16, 888-893 (2021)


M.-C. Heißenbüttel, T. Deilmann, P. Krüger, and M. Rohlfing
Valley-Dependent Interlayer Excitons in Magnetic WSe2/CrI3
Nano Lett. 21, 5173-5178 (2021)


J. Tölle, T. Deilmann, M. Rohlfing, and J. Neugebauer
Subsystem-Based GW/Bethe-Salpeter Equation
J. Chem. Theory Comput. 17, 2186 (2021)


A. Rasmussen, T. Deilmann, K.S. Thygesen
Towards fully automatized GW band structure calculations: What can we learn from 60.000 self-energy evaluations
npj Computational Materials 7, Article number: 22 (2021)


2020

V. Jindal, D. Jana, T. Deilmann, and S. Ghosh
Interlayer and excited-state exciton transitions in bulk 2H-MoS2
Phys. Rev. B 102, 235204 (2020)


A. Haags, A. Reichmann, Q. Fan, L. Egger, H. Kirschner, T. Naumann, S. Werner, T. Vollgraff, J. Sundermeyer, L. Eschmann, X. Yang, D. Brandstetter, F. C. Bocquet, G. Koller, A. Gottwald, M. Richter, M. G. Ramsey, M. Rohlfing, P. Puschnig, J. M. Gottfried, S. Soubatch, and F. S. Tautz
Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization
ACS Nano 14, 15766-15775 (2020)


I. Niehues, P. Marauhn, T. Deilmann, D. Wigger, R. Schmidt, A. Arora, S. Michaelis de Vasconcellos, Michael Rohlfing and R. Bratschitsch
Strain tuning of the Stokes shift in atomically thin semiconductors
Nanoscale 12, 20786 (2020)


R. Wallauer, P. Marauhn, J. Reimann, S. Zoerb, F. Kraus, J. Güdde, M. Rohlfing, and U. Höfer
Momentum-resolved observation of ultrafast interlayer charge transfer between the topmost layers of MoS2
Phys. Rev. B 102, 125417 (2020)


A. Arora, N.K. Wessling, T. Deilmann, T. Reichenauer, P. Steeger, P. Kossacki, M. Potemski, S. Michaelis de Vasconcellos, M. Rohlfing, and R. Bratschitsch
Dark trions govern the temperature-dependent optical absorption and emission of doped atomically thin semiconductors
Phys. Rev. B 101, 241413(R) (2020)


T. Deilmann, P. Krüger, and M. Rohlfing
Ab initio studies of exciton g factors: Monolayer transition metal dichalcogenides in magnetic fields
Phys. Rev. Lett. 124, 226402 (2020)


T. Deilmann, M. Rohlfing, und U. Wurstbauer
Light-matter interaction in van der Waals heterostructures
J. Phys.: Condens. Matter 32, 333002 (2020)


P. Eickholt, P. Krüger, S.D. Stolwijk, A.B. Schmidt, and M. Donath
Breaking time-reversal symmetry at the M point: Spin signal from a surface state on Tl/Ge(111)
Phys. Rev. B 101, 165411 (2020)


F. Eickhoff, E. Kolodzeiski, T. Esat, N. Fournier, C. Wagner, T. Deilmann, R. Temirov, M. Rohlfing, F.S. Tautz, and F.B. Anders
Inelastic electron tunneling spectroscopy for probing strongly correlated many-body systems by scanning tunneling microscopy
Phys. Rev. B 101, 125405 (2020)


T. Deilmann
Valley selectivity induced by magnetic adsorbates: Triplet oxygen on monolayer MoS2
Phys. Rev. B 101, 085130 (2020)


2019

A. Arora, T. Deilmann, T. Reichenauer, J. Kern, S. Michaelis de Vasconcellos, M. Rohlfing, and R. Bratschitsch
Excited-State Trions in Monolayer WS2
Phys. Rev. Lett. 123, 167401 (2019)


L. Eschmann, A. Sabitova, R. Temirov, F.S. Tautz, P. Krüger, and M. Rohlfing
Coverage-dependent anisotropy of the NTCDA/Ag(111) interface state dispersion
Phys. Rev. B 100, 125155 (2019)


T. Lettmann and M. Rohlfing
Electronic Excitations of Polythiophene within Many-Body Perturbation Theory with and without the Tamm–Dancoff Approximation
J. Chem. Theory Comput. 15, 4547 (2019)


M.-C. Heissenbüttel, P. Marauhn, T. Deilmann, P. Krüger, and M. Rohlfing
Nature of the excited states of layered systems and molecular excimers: Exciplex states and their dependence on structure
Phys. Rev. B 99, 035425 (2019)


2018

T. Chen, Y. Hao, F. Jin, M. Wei, J. Feng, R. Jia, Z. Yi, M. Rohlfing, C. Liu, and Y. Ma
Origin of the deep band-gap state in TiO2(110): ddσ bonds between Ti-Ti pairs
Phys. Rev. B 98, 205135 (2018)


N. Aghdassi, P. Krüger, S. Linden, D. Dulson and H. Zacharias
UV-induced formation of oxygen-derived dangling bonds on hydroxyl-terminated SiC
J. Phys.: Condens. Matter 30, 435002 (2018)


M. Drüppel, T. Deilmann, J. Noky, P. Marauhn, P. Krüger, and M. Rohlfing
Electronic excitations in transition metal dichalcogenide monolayers from an LDA+GdW approach
Phys. Rev. B 98, 155433 (2018)


A. Arora, T. Deilmann, P. Marauhn, M. Drüppel, R. Schneider, M. R. Molas, D. Vaclavkova, S. Michaelis de Vasconcellos, M. Rohlfing, M. Potemski, and R. Bratschitsch
Valley-contrasting optics of interlayer excitons in Mo- and W-based bulk transition metal dichalcogenides
Nanoscale 10, 15571 (2018)


Y. Niu, S. Gonzalez-Abad, R. Frisenda, P. Marauhn, M. Drüppel, P. Gant, R. Schmidt, N. S. Taghavi, D. Barcons, A. J. Molina-Mendoza, S. Michaelis de Vasconcellos, R. Bratschitsch, D. Perez De Lara, M. Rohlfing, and A. Castellanos-Gomez
Thickness-Dependent Differential Reflectance Spectra of Monolayer and Few-Layer MoS2, MoSe2, WS2 and WSe2
Nanomaterials 8, 725 (2018)


R. Temirov, M.F. B. Green, N. Friedrich, P. Leinen, T. Esat, P. Chmielniak, S. Sarwar, J. Rawson, P. Kögerler, C. Wagner, M. Rohlfing, and F.S. Tautz
Molecular Model of a Quantum Dot Beyond the Constant Interaction Approximation
Phys. Rev. Lett. 120, 206801 (2018)


P. Eickholt, J. Noky, E. F. Schwier, K. Shimada, K. Miyamoto, T. Okuda, C. Datzer, M. Drüppel, P. Krüger, M. Rohlfing, and M. Donath
Location of the valence band maximum in the band structure of anisotropic 1T'−ReSe2
Phys. Rev. B 97, 165130 (2018)


H. Mönig, S. Amirjalayer, A. Timmer, Z. Hu, L. Liu, O. Díaz Arado, M. Cnudde, C.A. Strassert, W. Ji, M. Rohlfing, and H. Fuchs
Quantitative assessment of intermolecular interactions by atomic force microscopy imaging using copper oxide tips
Nature Nanotechnology 13, 371-375 (2018)
WWU Newsportal [April 2018]


I. Niehues, R. Schmidt, M. Drüppel, P. Marauhn, D. Christiansen, M. Selig, G. Berghäuser, D. Wigger, R. Schneider, L. Braasch, R. Koch, A. Castellanos-Gomez, T. Kuhn, A. Knorr, E. Malic, M. Rohlfing, S. Michaelis de Vasconcellos, and R. Bratschitsch
Strain Control of Exciton-Phonon Coupling in Atomically Thin Semiconductors
Nano Lett., 2018, 18 (3), pp. 1751-1757


2017

J. Gesenhues, D. Nabok, M. Rohlfing, and C. Draxl
Analytical representation of dynamical quantities in GW from a matrix resolvent
Phys. Rev. B 96, 245124 (2017)


M. Drüppel, T. Deilmann, P. Krüger, and M. Rohlfing
Diversity of trion states and substrate effects in the optical properties of an MoS2 monolayer
Nat. Comm. 8, 2117 (2017)


S. Stolwijk, A.B. Schmidt, K. Sakamoto, P. Krüger, and M. Donath
Valley spin polarization of Tl/Si(111)
Phys. Rev. Mat. 1, 064604 (2017)


T. Deilmann and M. Rohlfing
Huge Trionic Effects in Graphene Nanoribbons
Nano Lett. 17, 6833 (2017)


A. Arora, M. Drüppel, R. Schmidt, T. Deilmann, M.R. Molas, P. Marauhn, S. Michaelis de Vasconcellos, M. Potemski, M. Rohlfing, and R. Bratschitsch
Interlayer excitons in a bulk van der Waals semiconductor
Nature Communications 8, Article number: 639 (2017)


J. Feng, C.-W. Tseng, T. Chen, X. Leng, H. Yin, Y.-C. Cheng, M. Rohlfing, and Y. Ma
A new energy transfer channel from carotenoids to chlorophylls in purple bacteria
Nature Communications 8, Article number: 71 (2017)


R. Frisenda, M. Drüppel, R. Schmidt, S. Michaelis de Vasconcellos, D. Perez de Lara, R. Bratschitsch, M. Rohlfing, and A. Castellanos-Gomez
Biaxial strain tuning of the optical properties of single-layer transition metal dichalcogenides
2D Materials and Applications 1, article no. 10 (2017)


A. Arora, J. Noky, M. Drüppel, B. Jariwala, T. Deilmann, R. Schneider, R. Schmidt, O. Del Pozo-Zamudio, T. Stiehm, A. Bhattacharya, P. Krüger, S. Michaelis de Vasconcellos, M. Rohlfing, and R. Bratschitsch
Highly Anisotropic in-Plane Excitons in Atomically Thin and Bulklike 1T'-ReSe2
Nano Lett. 17, 3202 (2017)


C. Datzer, A. Zumbülte, J. Braun, T. Förster, A.B. Schmidt, J. Mi, B. Iversen, P. Hofmann, J. Minár, H. Ebert, P. Krüger, M. Rohlfing, and M. Donath
Unraveling the spin structure of unoccupied states in Bi2Se3
Phys. Rev. B 95, 115401 (2017)


2016

M.F.B. Green, C. Wagner, P. Leinen, T. Deilmann, P. Krüger, M. Rohlfing, F.S. Tautz, and R. Temirov
Scanning quantum dot microscopy: A quantitative method to measure local electrostatic potential near surfaces
Jap. J. Appl. Phys. 55, 08NA04 (2016)


R. Schmidt, I. Niehues, R. Schneider, M. Drüppel, T. Deilmann, M. Rohlfing, S. Michaelis de Vasconcellos, A. Castellanos-Gomez, and R. Bratschitsch
Reversible uniaxial strain tuning in atomically thin WSe2
2D Materials 3, 021011 (2016)


T. Förster, P. Krüger, and M. Rohlfing
GW calculations for Bi2Te3 and Sb2Te3 thin films: Electronic and topological properties
Phys. Rev. B 93, 205442 (2016)


T. Deilmann, M. Drüppel, and M. Rohlfing
Three-particle correlation from a many-body perspective: Trions in a carbon nanotube
Phys. Rev. Lett. 116, 196804 (2016)


T. Esat, B. Lechtenberg, T. Deilmann, C. Wagner, P. Krüger, R. Temirov, M. Rohlfing, F.B. Anders, and F.S. Tautz
A chemically driven quantum phase transition in a two-molecule Kondo system
Nature Physics 12, 867 (2016)
WWU News (April 2016): Auf der Suche nach magnetischen Eigenschaften von Molekülen


P. Eickholt, P. Krüger, S.D. Stolwijk, A.B. Schmidt, and M. Donath
Effects of orbital composition in a pair of spin-orbit-split surface bands at Tl/Ge(111)
Phys. Rev. B 93, 085412 (2016)


2015

T. Förster, P. Krüger, and M. Rohlfing
Two-dimensional topological phases and electronic spectrum of Bi2Se3 thin films from GW calculations
Phys. Rev. B 92, 201404(R) (2015)


B. Pan, N.-P. Wang, M. Rohlfing
Electron-hole excitations and optical spectra of bulk SrO from many-body perturbation theory
Appl. Phys. A 120, 587 (2015)


S.D. Stolwijk, K. Sakamoto, A.B. Schmidt, P. Krüger, and. M. Donath
Spin texture with a twist in momentum space for Tl/Si(111)
Phys. Rev. B 91, 245420 (2015)


C. Wagner, M.F.B. Green, P. Leinen, T. Deilmann, P. Krüger, M. Rohlfing, R. Temirov, and F.S. Tautz
Scanning Quantum Dot Microscopy
Phys. Rev. Lett. 115, 026101 (2015)


S.N.P. Wissing, K.T. Ritter, P. Krüger, A.B. Schmidt, and M. Donath
Spin-dependent size of interband hybridization gap: The interplay of adlayer and substrate states in Pb/Cu(111)
Phys. Rev. B 91, 201403(R) (2015)


T. Esat, T. Deilmann, B. Lechtenberg, C. Wagner, P. Krüger, R. Temirov, F. Anders, M. Rohlfing, and F. Tautz
Transfering spin into an extended π orbital of a large molecule
Phys. Rev. B 91, 144415 (2015)


T. Förster, P. Krüger, and M. Rohlfing
Ab initio studies of adatom- and vacancy-induced band bending in Bi2Se3
Phys. Rev. B 91, 035313 (2015)


2014

C. Wagner, N. Fournier, V.G. Ruiz, C. Li, K. Müllen, M. Rohlfing, A. Tkatchenko, R. Temirov and F.S. Tautz
Non-additivity of molecule-surface van der Waals potentials from force measurements
Nature Comm. 5, 5568 (2014)


S.D. Stolwijk, K. Sakamoto, A.B. Schmidt, P. Krüger, and M. Donath
Thin line of a Rashba-type spin texture: Unoccupied surface resonance of Tl/Si(111) along ΓM
Phys. Rev. B 90, 161109(R) (2014)


M. Drüppel, P. Krüger, and M. Rohlfing
Strain tuning of Dirac states at the SnTe(001) surface
Phys. Rev. B 90, 155312 (2014)


J. Pollmann, X. Peng, J. Wieferink, and P. Krüger
Adsorption of hydrogen and hydrocarbon molecules on SiC(001)
Surface Science Reports 69, 55 (2014)


B. Baumeier, M. Rohlfing, and D. Andrienko
Electronic Excitations in Push-Pull Oligomers and Their Complexes with Fullerene from Many-Body Green's Functions Theory with Polarizable Embedding
J. Chem. Theory Comput. 10, 3104 (2014)


H. Yin, Y. Ma, J. Mu, C. Liu, and M. Rohlfing
Charge-Transfer Excited States in Aqueous DNA: Insights from Many-Body Green's Function Theory
Phys. Rev. Lett. 112, 228301 (2014)


F. Huerkamp, P. Krüger, and J. Pollmann
Investigation of electron transmission through Co/C/Co magnetic tunnel junctions
Phys. Rev. B. 89, 125302 (2014)


T. Deilmann, P. Krüger, M. Rohlfing, and D. Wegner
Adsorption and STM imaging of tetracyanoethylene on Ag(001): An ab initio study
Phys. Rev. B 89, 045405 (2014)


2013

Y.-F. Jiang, N.-P. Wang, and M. Rohlfing
Electronic excitations of bulk LiCl from many-body perturbation theory
J. Chem. Phys. 139, 214710 (2013)


A. Greuling, R. Temirov, B. Lechtenberg, F.B. Anders, M. Rohlfing, and F.S. Tautz
Spectral properties of a molecular wire in the Kondo regime
Phys. Stat. Sol. (b) 250, 2386 (2013)


Y.-F. Jiang, N.-P. Wang, and M. Rohlfing
Quasiparticle band structure and optical spectrum of LiBr
Eur. Phys. J. B 86, 406 (2013)


J. Mu, Y. Ma, H. Yin, C. Liu, and M. Rohlfing
Photoluminescence of Single-Walled Carbon Nanotubes: The Role of Stokes Shift and Impurity Levels
Phys. Rev. Lett. 111, 137401 (2013)


S. Stolwijk, A. Schmidt, M. Donath, K. Sakamoto and P. Krüger
Rotating Spin and Giant Splitting: Unoccupied Surface Electronic Structure of Tl/Si(111)
Phys. Rev. Lett. 111, 176402 (2013)


2012

K. Löser, M. Wenderoth. T.K.A. Spaeth, J.K. Garleff, R.G. Ulbrich, M. Pötter, and M. Rohlfing
Spectroscopy of positively and negatively buckled domains on Si(111)-2x1
Phys. Rev. B 86, 085303 (2012)


B. Baumeier, D. Andrienko, and M. Rohlfing
Frenkel and Charge-Transfer Excitations in Donor-acceptor Complexes from Many-Body Green's Functions Theory
J. Chem. Theory Comput. 8, 2790 (2012)


M. Rohlfing
Redshift of Excitons in Carbon Nanotubes Caused by the Environment Polarizability
Phys. Rev. Lett. 108, 087402 (2012)


B. Baumeier, D. Andrienko, Y. Ma, and M. Rohlfing
Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory
J. Chem. Theory Comput. 8, 997 (2012)


C. Sommer, P. Krüger and J. Pollmann
Quasiparticle band structure of alkali-metal fluorides, oxides, and nitrides
Phys. Rev. B 85, 165119 (2012)


C. Sommer, P. Krüger and J. Pollmann
Optical spectra of alkali-metal fluorides
Phys. Rev. B 86, 155212 (2012)


2011

Z. Yi, Y. Ma, and M. Rohlfing
Silicon Donors at the GaAs(110) Surface: A First Principles Study
J. Phys. Chem. C 115, 23455 (2011)


A. Greuling, M. Rohlfing, R. Temirov, F.S. Tautz, and F.B. Anders
Ab-initio study of a mechanically gated molecule: From weak to strong correlation
Phys. Rev. B 84, 125413 (2011)


T. Brumme, O.A. Neucheva, C. Toher, R. Gutierrez, C. Weiss, R. Temirov, A. Greuling, M. Kaczmarski, M. Rohlfing, F.S. Tautz, and G. Cuniberti
Dynamical bistability of single-molecule junctions: A combined experimental and theoretical study of PTCDA on Ag(111)
Phys. Rev. B 84, 115449 (2011)


J. Schütte, R. Bechstein, P. Rahe, H. Langhals, M. Rohlfing and A. Kühnle
Single-molecule switching with non-contact atomic force microscopy
Nanotechnology 22, 245701 (2011)


C. Toher, R. Temirov, A. Greuling, F. Pump, M. Kaczmarski, G. Cuniberti, M. Rohlfing, and F.S. Tautz
Electrical transport through a mechanically gated molecular wire
Phys. Rev. B 83, 155402 (2011)


N. Aghdassi, R. Ostendorf, P. Krüger and H. Zacharias
Angle-resolved inverse photoemission of H-etched 6H-SiC(0001)
Surface Science 605, 788 (2011)


C. Wieferink, P. Krüger and J. Pollmann
Simulations of friction force microscopy on the KBr(001) surface based on ab initio calculated tip-sample forces
Phys. Rev. B 83, 235328 (2011)


C. Wieferink, P. Krüger and J. Pollmann
Influence of tip structure on tip-sample interaction forces at the KBr(001) surface: Results from ab initio investigations
Phys. Rev. B 84, 195402 (2011)


B. Stärk, P. Krüger and J. Pollmann
Magnetic anisotropy of thin Co and Ni films on diamand surfaces
Phys. Rev. B 84, 195316 (2011)


2010

M. Rohlfing
Electronic excitations from a perturbative LDA+GdW approach
Phys. Rev. B 82, 205127 (2010)


G. Bussetti, A. Violante, B. Bonanni, S. Cirilli, C. Goletti, P. Chiaradia, P. Chiarotti, and M. Rohlfing
Optical absorption measurements of electron quantum confinement in Si(111)-2x1 surface chains
Phys. Rev. B 82, 153304 (2010)


R.I. Eglitis and M. Rohlfing
First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces
Journal of Physics CM 22, 415901 (2010)


C. Weiss, C. Wagner, C. Kleimann, M. Rohlfing, F.S. Tautz, and R. Temirov
Imaging Pauli Repulsion in Scanning Tunneling Microscopy
Phys. Rev. Lett. 105, 086103 (2010)


A. Greuling, P. Rahe, M. Kaczmarski, A. Kühnle, and M. Rohlfing
Combined NC-AFM and DFT study of the adsorption geometry of trimesic acid on rutile TiO2
Journal of Physics CM 22, 345008 (2010)


Z. Yi, Y. Ma, M. Rohlfing, V.M. Silkin, and E.V. Chulkov
Quasiparticle band structures and lifetimes in noble metals using Gaussian orbital basis sets
Phys. Rev. B 81, 125125 (2010)


M.S. Kaczmarski, Y. Ma and M. Rohlfing
Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory
Phys. Rev. B 81, 115433 (2010)


Y. Ma, M. Rohlfing and A. Gali
Excited states of the negatively charged nitrogen-vacancy color center in diamond
Phys. Rev. B 81, 041204(R) (2010)


M.S. Kaczmarski and M. Rohlfing
Diabatic electronic states from many-body perturbation theory
Journal of Physics B 43, 051001 (2010)


Y. Ma, M. Rohlfing and C. Molteni
Modeling the Excited States of Biological Chromophores within Many-Body Green's Function Theory
J. Chem. Theory Comput. 6, 257 (2010)


P. Rahe, M. Nimmrich, A. Greuling, J. Schütte, I. Stara, J. Rybacek, G. Huerta-Angeles, I. Stary, M. Rohlfing and A. Kühnle
Towards Molecular Nanowires Self-Assembled on an Insulating Substrate: Heptahelicene-2-Carboxylic Acid on Calcite (10-14)
J. Phys. Chem. C. 114, 1547 (2010)


B. Stärk, P. Krüger and J. Pollmann
Cobalt multilayers on diamond surfaces: An ab initio study
Phys. Rev. B 81, 035321 (2010)


J. Wieferink, P. Krüger and J. Pollmann
Ab initio study of atomic hydrogen diffusion on the clean and hydrogen-terminated Si(001) surface
Phys. Rev. B 82, 075323 (2010)


B. Stärk, P. Krüger, and J. Pollmann
Magnetic Properties of Co and Ni Multilayers on Diamnond Surfaces
Proceedings of NIC Symposium, 24-25 February 2010, FZ-Jülich, p. 207 (2010)


2009

Y. Ma, M. Rohlfing and C. Molteni
Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening
Phys. Rev. B 80, 241405(R) (2009)


J. Schütte, R. Bechstein, M. Rohlfing, M. Reichling, and A. Kühnle
Cooperative mechanism for anchoring highly polar molecules at an ionic surface
Phys. Rev. B 80, 205421 (2009)


M. Rohlfing
Ionic displacement caused by electronic excitations
Comptes rendus - Physique 10, 528 (2009)


J. Schütte, R. Bechstein, P. Rahe, M. Rohlfing, H. Langhals, and A. Kühnle
Imaging perylene derivatives on rutile TiO2(110) by noncontact atomic force microscopy
Phys. Rev. B 79, 045428 (2009)


2008

M. Rohlfing and T. Bredow
Binding Energy of Adsorbates on a Noble-Metal Surface: Exchange and Correlation Effects
Phys. Rev. Lett. 101, 266106 (2008)


F. Pump, R. Temirov, O. Neucheva, S. Soubatch, F.S. Tautz, M. Rohlfing, and G. Cuniberti
Quantum transport through STM-lifted single PTCDA molecules
Applied Physics A 93, 335 (2008)


M. Rohlfing, N.-P. Wang, P. Krüger and J. Pollmann
Desorption force on hydrogen atoms from resonant excitations of the H:Si(001)-(2×1) surface
Surface Science 602, 3208 (2008)


G. Bussetti, C. Goletti, P. Chiaradia, M. Rohlfing, M.G. Betti, F. Bussolotti, S. Cirilli, C. Mariani, and A. Kanjilal
Dispersion of surface bands and chain coupling at Si and Ge(111) surfaces
Surface Science 602, 1423 (2008)


Y. Ma and M. Rohlfing
Optical excitation of deep defect levels in insulators within many-body perturbation theory: The F center in calcium fluoride
Phys. Rev. B 77, 115118 (2008)


P. Krüger, B. Baumeier, and J. Pollmann
First-principles investigation of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface
Phys. Rev. B 77, 085329 (2008)


B. Baumeier, P. Krüger and J. Pollmann
Electronic structure of alkali-metal fluorides, oxides, and nitrides: Density-functional calculations including self-interaction corrections
Phys. Rev. B 78, 125111 (2008)


X. Peng, P. Krüger and J. Pollmann
Adsorption processes of hydrogen molecules on SiC(001), Si(001) and C(001) surfaces
New Journal of Physics 10, 125028 (2008)


J. Wieferink, P. Krüger and J. Pollmann
First-principles study of benzene adsorption on the SiC(001)-(3x2) surface
Phys. Rev. B 78, 165315 (2008)


B. Baumeier, P. Krüger and J. Pollmann
First-principles investigation of the atomic and electronic structure of the 4H-SiC(1102)-c(2x2) surface
Phys. Rev. B 78, 245318 (2008)


2007

J. K. Garleff, M. Wenderoth, R. G. Ulbrich, C. Sürgers, H. v. Löhneysen, and M. Rohlfing
Identification of P dopants at nonequivalent lattice sites of the Si(111)-(2×1) surface
Phys. Rev. B 76, 125322 (2007)


M. Rohlfing, R. Temirov, and F. S. Tautz
Adsorption structure and scanning tunneling data of a prototype organic-inorganic interface: PTCDA on Ag(111)
Phys. Rev. B 76, 115421 (2007)


F. Schreiber, A. Gerlach, N. Koch, E. Zojer, M. Sokolowski, F. S. Tautz, M. Rohlfing, and E. Umbach
x-ray irradiation" [W. Ji et al., PRL 97, 246101 (2006)]
Phys. Rev. Lett. 99, 059601 (2007)


C. Carbogno, A. Groß and M. Rohlfing
Ab initio investigation of the laser induced desorption of iodine from KI(100)
Applied Physics A 88, 579 (2007)


Y. Ma and M. Rohlfing
Quasiparticle Band Structure and Optical Spectrum of CaF2
Phys. Rev. B 75, 205114 (2007)


M. Kutschera, M. Weinelt, M. Rohlfing, and T. Fauster
Image-potential-induced surface state at Si(100)
Applied Physics A 88, 519 (2007)


B. Baumeier, P. Krüger and J. Pollmann
Atomic and electronic structure of BeO and the BeO(1010) surface: An ab initio investigation
Phys. Rev. B 75, 045323 (2007)


J. Wieferink, P. Krüger and J. Pollmann
First-principles study of acetylene adsorption on beta-SiC(001)-(3x2)
Phys. Rev. B 75, 153305 (2007)


X. Peng, P. Krüger and J. Pollmann
Why thermal H2 molecules adsorb on SiC(001)-(4x2) and not on SiC(001)-(3x2) at room temperature
Phys. Rev. B 75, 073409 (2007)


B. Baumeier, P. Krüger and J. Pollmann
Structural, elastic, and electronic properties of SiC, BN, and BeO nanotubes
Phys. Rev. B 76, 085407 (2007)


X. Peng, P. Krüger and J. Pollmann
Hydrogenated SiC(001)-(3x2) surface: Semiconducting and metallic structures
Phys. Rev. B 76, 125303 (2007)


B. Baumeier, P. Krüger and J. Pollmann
Bulk and surface electronic structures of alkaline-earth metal oxides: Bound surface and image-potential states from first principles
Phys. Rev. B 76, 205404 (2007)


2006

M. Weinhold, S. Soubatch, R. Temirov, M. Rohlfing, B. Jastorff, F. S. Tautz, and C. Doose
Structure and Bonding of the Multifunctional Amino Acid L-DOPA on Au(110)
J. Phys. Chem. B 110, 23756 (2006)


X. Peng, P. Krüger and J. Pollmann
Hydrogen-induced metallization of the 3C-SiC(001)-(3x2) surface
Surface Science 600, 3564 (2006)


X. Peng, J. Wieferink, P. Krüger, and J. Pollmann
Structural and Electronic Properties of Clean and Adsorbate-Covered (001) Surfaces of Cubic SiC
Proceedings of NIC Symposium, 1-2 March 2006, p. 135, FZ-Jülich (2006)


N.-P. Wang, M. Rohlfing, P. Krüger, and J. Pollmann
Electronic excitations of the H:Si(001)-(2×1) monohydride surface: First-principles calculations
Phys. Rev. B 74, 155405 (2006)


A. Kraft, R. Temirov, S. K. M. Henze, S. Soubatch, M. Rohlfing, and F. S. Tautz
Lateral adsorption geometry and site-specific electronic structure of a large organic chemisorbate on a metal surface
Phys. Rev. B 74, 041402(R) (2006)


P. Krüger and J. Pollmann
Generalized reconstruction model of SiC(001)-(nx2) surfaces and Si addimer nanostrings
Phys. Rev. B 73, 035327 (2006)


J. Wieferink, P. Krüger and J. Pollmann
First-principles study of acetylene and ethylene adsorption on beta-SiC(001)-(2x1)
Phys. Rev. B 73, 115309 (2006)


B. Baumeier, P. Krüger and J. Pollmann
Self-interaction and relaxation-corrected pseudopotentials for SiC
Phys. Re. B 73, 195205 (2006)


J. Wieferink, P. Krüger and J. Pollmann
Improved hybrid algorithm with Gaussian basis sets and plane waves: First-principles calculations of ethylene adsorption on beta-SiC(001)-(3x2)
Phys. Rev. B 74, 205311 (2006)


2005

M.Rohlfing, N.-P. Wang, P. Krüger, and J. Pollmann
Dynamics of excited electronic states at clean and adsorbate-covered insulator surfaces
Surf. Sci. 593, 19 (2005)


R. Oszwadowski, M. Reichelt, T. Meier, S. W. Koch, and M.Rohlfing
Nonlinear optical response of the Si(111)-(2×1) surface exciton: Influence of biexciton many-body correlations
Phys. Rev. B 71, 235324 (2005)


T. A. Niehaus, M. Rohlfing, F. Della Sala, A. Di Carlo, and Th. Frauenheim
Quasiparticle energies for large molecules: A tight-binding-based Green's-function approach
Phys. Rev. A 71, 022508 (2005)


M. Weinelt, M. Kutschera, R. Schmidt, Ch. Orth, Th. Fauster, and M. Rohlfing
Electronic structure and electron dynamics at Si(100)
Appl. Phys. A 80, 995 (2005)


A. Hauschild, K. Karki, B. C. C. Cowie, M. Rohlfing, F. S. Tautz, and M. Sokolowski
Molecular Distortions and Chemical Bonding of a Large pi-Conjugated Molecule on a Metal Surface
Phys. Rev. Lett. 94, 036106 (2005)
[also: Comment by R. Rurali, N. Lorente, and P. Ordejon, and Reply: Phys. Rev. Lett. 95, 209601+209602 (2005)]


N.-P. Wang, M. Rohlfing, P. Krüger, and J. Pollmann
Femtosecond dynamics of excited states of CO adsorbed on MgO(001)-(1x1)
Phys. Rev. B 71, 045407 (2005)


X. Peng, P. Krüger, and J. Pollmann
Metallization of the 3C-SiC(001)-(3x2) surface induced by hydrogen adsorption: A first-principles investigation
Phys. Rev. B 72, 245320 (2005)


2004

J. K. Garleff, M. Wenderoth, K. Sauthoff, R. G. Ulbrich, and M. Rohlfing
2x1 reconstructed Si(111) surface: STM experiments versus ab initio calculations
Phys. Rev. B 70, 245424 (2004)


J. Pollmann and P. Krüger
Reconstruction models of cubic SiC surfaces
Journal of Physics: Condensed Matter 17, S1659 (2004)


M.L. Tiago, M. Rohlfing, and S.G. Louie
Bound excitons and optical properties of bulk trans-polyacetylene
Phys. Rev. B 70, 193204 (2004)


U. Freking, P. Krüger, A. Mazur and J. Pollmann
Surface Phonons of Si(001)-(1x1) dihydride
Phys. Rev. B 69, 035315 (2004)


E. Artacho, M. Rohlfing, M. Cote, P.D. Haynes, R.J. Needs, and C. Molteni
Structural Relaxations in Electronically Excited Poly(para-phenylene)
Phys. Rev. Lett. 93, 116401 (2004)


N.-P. Wang, M. Rohlfing, P. Krüger, and J. Pollmann
Fast Initial Decay of Molecular Excitations at Insulator Surfaces
Phys. Rev. Lett. 92, 216805 (2004)


M. Weinelt, M. Kutschera, T. Fauster, and M. Rohlfing
Dynamics of Exciton Formation at the Si(001)-c(4x2) Surface
Phys. Rev. Lett. 92, 126801 (2004)


N.-P. Wang, M. Rohlfing, P. Krüger, and J. Pollmann
Electronic Excitations of CO Adsorbed on MgO(001)
Applied Physics A 78, 213 (2004)


2003

M. Rohlfing, N.-P. Wang, P. Krüger, and J. Pollmann
Image States and Excitons at Insulator Surfaces with Negative Electron Affinity
Phys. Rev. Lett. 91, 256802 (2003)


F. Sökeland, M. Rohlfing, P. Krüger, and J. Pollmann
Density functional and quasiparticle band structure calculations for Al_x_Ga_(1-x)_N and Ga_x_In_(1-x)_N alloys
Phys. Rev. B 68, 075203 (2003)


M. Reichelt, T. Meier, S.W. Koch, and M. Rohlfing
Theory for the nonlinear optical response of semiconductor surfaces - Application to the optical Stark effect of the Si(111)-(2x1) surface exciton
Phys. Rev. B 68, 045330 (2003)


N.P. Wang, M. Rohlfing, P. Krüger, and J. Pollmann
Quasiparticle band structure and optical absorption spectrum of the LiF(001) surface
Phys. Rev. B 67, 115111 (2003)


J. Pollmann and P. Krüger
Green Functions in the Theory of Semiconductor Surfaces
Prog. Surf. Sci. 74, 269 (2003)


M. Rohlfing
Self-Trapping of the Si(111)-(2x1) Surface Exciton
in ''High Performance Computing in Science and Engineering 2002'', edited by E. Krause and W. Jaeger (Springer, Berlin 2003), p. 194


M. Reichelt, T. Meier, S.W. Koch, and M. Rohlfing
Microscopic theory for the nonlinear optical response of the Si(111)-(2x1) surface exciton
phys. stat. sol. (b) 238, 525 (2003)


2002

J. Pollmann, P. Krüger, A. Mazur, and M. Rohlfing
Electrons, Phonons and Excitons at Semiconductor Surfaces
in Advances in Solid State Physics 42, 189 (2002)


C. Kreis, S. Werth, R. Adelung, L. Kipp, M. Skibowski, D. Voß, P. Krüger, A. Mazur, and J. Pollmann
Surface resonances at transition metal dichalcogenide heterostructures
Phys. Rev. B 65, 153314 (2002)


Fu-He Wang, P. Krüger and J. Pollmann
First-Principles investigation of the C-terminated beta-SiC(001)-c(2x2) surface
Phys. Rev. B 66, 195335 (2002)


Fu-He Wang, P. Krüger and J. Pollmann
Surface electronic structure of GaN(0001)-(1x1): Comparison between theory and experiment
Surface Science, 499, 193 (2002)


C. Kentsch, M. Kutschera, M. Weinelt, T. Fauster, and M. Rohlfing
Electronic structure of Si(100) surfaces studied by two-photon photoemission
Phys. Rev. B 65, 035323 (2002)


M. Rohlfing
The role of the geometric structure for electronic excitations of molecules and surfaces
in ''High Performance Computing in Science and Engineering 2001'', edited by E. Krause and W. Jaeger (Springer, Berlin 2002), p. 189


M. Rohlfing and J. Pollmann
Localization of Optically Excited States by Self-Trapping
Phys. Rev. Lett. 88, 176801 (2002)


2001

K. Rossnagel, O. Seifarth, L. Kipp, M. Skibowski, D. Voß, P. Krüger, A. Mazur and J. Pollmann
Fermi surface of 2H-NbSe2 and its implications on the charge-density-wave-mechanism
Phys. Rev. B 64, 235119 (2001)


Fu-He Wang, P. Krüger and J. Pollmann
Electronic structure of (1x1)-GaN(0001) and GaN(0001) surfaces
Phys. Rev. B 64, 035305 (2001)


T. Böker, R. Severin, A. Müller, C. Janowitz, R. Manzke, D. Voß, P. Krüger, A. Mazur and J. Pollmann
Band structures of MoS2, MoSe2, and MoTe2: Angular resolved photoelectron spectroscopy in the constant-final-state mode and ab-initio calculations
Phys. Rev. B 64, 235305 (2001)


V. N. Strocov, A. Charrier, J.-M. Themlin, M. Rohlfing, R. Claessen, N. Barrett, J. Avila, J. Sanchez, and M.-C. Ascensio
Photoemission from graphite: Intrinsic and self-energy effects
Phys. Rev. B 64, 075105 (2001)


M. Rohlfing
Excited states of semiconductors and molecules
in ''High Performance Computing in Science and Engineering 2000'', edited by E. Krause and W. Jaeger (Springer, Berlin 2001), p. 174


M.L. Tiago, E.K. Chang, M. Rohlfing, and S.G. Louie
Ab initio study of optical absorption spectra of semiconductors and conjugated polymers
in ''Proceedings of the 25th International Conference on the Physics of Semiconductors'', ed. by N. Miura and T. Ando (Springer, Heidelberg 2001, ISBN: 3540417788), vol. I, p. 79


R. Kucharczyk, U. Freking, P. Krüger and J. Pollmann
Electronic properties of AlGaAs-based biperiodic superlattices via pseudopotential calculation
Surf. Sci. 482-485, 612 (2001)


M. Rohlfing
Theory of excitons in low-dimensional systems
physica status solidi (a), 188, 1243 (2001)


M. Rohlfing, M.L. Tiago, and S.G. Louie
First-principles calculation of optical absorption spectra in conjugatedpolymers: Role of electron-hole interaction
Synthetic Metals 116, 101 (2001)


M. Rohlfing and J. Pollmann
Dielectric function and reflectivity spectrum of SiC polytypes
Phys. Rev. B 63, 125201 (2001)


M. Rohlfing
Quasiparticle Spectrum and Optical Excitations of Semiconductor Surfaces
Appl. Physics A 72, 413 (2001)


J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen
High Accuracy Many-Body Calculational Approaches for Excitations in Molecules
Phys. Rev. Lett. 86, 472 (2001)


K. Rossnagel, L. Kipp, M. Skibowski, C. Solterbeck, T. Strasser, W. Schattke, D. Voß, P. Krüger, A. Mazur and J. Pollmann
Three-dimensional Fermi surface determination by ARPES
Phys. Rev. B 63, 125104 (2001)


2000

M. Rohlfing, M. Palummo, G. Onida, and R. Del Sole
Structural and optical properties of the Ge(111)-(2x1) surface
Phys. Rev. Lett. 85, 5440 (2000)


M. Rohlfing
Excited states of molecules from Green function perturbation techniques
Int. J. Quantum Chem. 80, 807 (2000)


E. Chang, M. Rohlfing, and S. G. Louie
Excitons and Optical Properties of alpha-Quartz
Phys. Rev. Lett. 85, 2613 (2000)


M. Rohlfing and S. G. Louie
Electron-hole excitations and optical spectra from first principles
Phys. Rev. B 62, 4927 (2000)


E.K. Chang, M. Rohlfing, and S.G. Louie
First-principles study of optical excitations in alpha-quartz
in: Volume 579 of the MRS Symposium Proceedings Series: The Optical Properties of Materials, edited by J.R. Chelikowsky, S.G. Louie, G. Martinez, and E.L. Shirley (Proceedings of the MRS 1999 Fall Meeting, Boston), p. 3


J. Pollmann and P. Krüger
Electronic Structure of Semiconductor Surfaces, Chapter 2
in Handbook of Surface Science, Elsevier Science B.V. (2000), pp. 96-208


W. Lu, P. Krüger and J. Pollmann
Ab initio Calculation on Clean and Oxygen Covered 6H-SiC(0001) Surfaces: (3x3)R30° Reconstruction
Materials Science Forum 338-342, 349 (2000)


J. Pollmann, P. Krüger and W. Lu
Theory of Structural and Electronic Properties of Cubic SiC Surfaces
Materials Science Forum 338-342, 369 (2000)


M. Rohlfing
Excitons in low-dimensional systems: Conjugated polymers and semiconductor surfaces
in: Volume 579 of the MRS Symposium Proceedings Series: The Optical Properties of Materials, edited by J.R. Chelikowsky, S.G. Louie, G. Martinez, and E.L. Shirley (Proceedings of the MRS 1999 Fall Meeting, Boston), p. 47


V. N. Strocov, P. Blaha, H. I. Starnberg, M. Rohlfing, R. Claessen, J.-M. Debever, and J.-M. Themlin
Three-dimensional unoccupied band structure of graphite: very-low-energyelectron diffraction and band calculations
Phys. Rev. B 61, 4994 (2000)


M. Rohlfing and J. Pollmann
Calculation of the U Parameter of the Mott-Hubbard Insulator 6H-SiC(0001)-(sqrt(3) x sqrt(3))
Phys. Rev. Lett. 84, 135 (2000)


W. Lu, P. Krüger, and J. Pollmann
Atomic and electronic structure of silicate adlayers on polar hexagonal SiC surfaces
Phys. Rev. B 61, 13737 (2000)


C. Stampfl, C.G. Van de Walle, D. Vogel, P. Krüger and J. Pollmann
Native defects and impurities in InN: First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials
Phys. Rev. B 61, R7846 (2000)


W. Lu, P. Krüger and J. Pollmann
Ab-initio studies on the beta-SiC(001)-(5x2) surface
Phys. Rev. B 61, 2680 (2000)


1999

M. Rohlfing and S. G. Louie
Optical reflectivity of the Si(111)-(2x1) surface - the role of the electron-hole interaction
physica status solidi (a), 175, 17 (1999)


M. Rohlfing and S. G. Louie
Quasiparticle and optical excitations in solids and clusters
in: Electron Correlations and Materials Properties, edited by A. Gonis, N. Kioussis und M. Ciftan (Kluwer Academic/Plenum, New York, 1999), p. 309


M. Rohlfing and S. G. Louie
Excitons and Optical Spectrum of the Si(111)-(2x1) Surface
Phys. Rev. Lett. 83, 856 (1999)


M. Rohlfing and S. G. Louie
Optical Excitations in Conjugated Polymers
Phys. Rev. Lett. 82, 1959 (1999)


D. Voß, P. Krüger, A. Mazur and J. Pollmann
Atomic and electronic structure of bulk and thin film WSe2 systems from ab-initio theory
Phys. Rev. B 60, 14311 (1999)


W. Lu, P. Krüger and J. Pollmann
Atomic and electronic structure of beta-SiC(001)-(3x2)
Phys. Rev. B 60, 2495 (1999)


1998

W. Lu, P. Krüger, J. Pollmann
Missing-row asymmetric-dimer reconstruction of SiC(001)-c(4x2)
Phys. Rev. Lett. 80, 2090 (1998)


J. Neuhausen, V. Evstafiev, E. Finckh, W. Tremel, L. Augustin, H. Fuchs, D. Voß, P. Krüger, A. Mazur and J. Pollmann
Scanning Probe Microscopy Study of the Metal-Rich Layered Chalcogenides TaM2Te2 (M = Co, Ni)
Chemistry of Materials 10, 3870 (1998)


D. Vogel, P. Krüger and J. Pollmann
Ab initio electronic structure of silver halides calculated with self-interaction and relaxation-corrected pseudopotentials
Phys. Rev. B 58, 3865 (1998)


V. Gräschus, A. Mazur, P. Krüger, and J. Pollmann
Surface Phonons of As:Si(111)-(1x1) and As:Si(001)-(2x1)
Phys. Rev. B 57, 13175 (1998)


P. Cervantes, Q. Williams, M. Cote, M. Rohlfing, M. L. Cohen, and S. G. Louie
Band structures of CsCl-structured BaS and CaSe at high pressure
Phys. Rev. B 58, 9793 (1998)


M. Rohlfing and S. G. Louie
Quasiparticle band structure of HgSe
Phys. Rev. B 57, R9392 (1998)


M. Rohlfing and S. G. Louie
Electron-hole Excitations in Semiconductors and Insulators
Phys. Rev. Lett. 81, 2312 (1998)


M. Rohlfing and S. G. Louie
Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters
Phys. Rev. Lett. 80, 3320 (1998)


M. Rohlfing, P. Krüger, and J. Pollmann
Role of semicore d electrons in quasiparticle band-structure calculations
Phys. Rev. B 57, 6485 (1998)


D. Vogel, P. Krüger, and J. Pollmann
Ab-initio calculations of CdS, CdSe and CdTe surfaces
Surf. Sci. 402-404, 774 (1998)


G. Hirsch, P. Krüger, and J. Pollmann
Surface passivation of GaAs(001) by sulfur: ab-initio studies
Surf. Sci. 402-404, 778 (1998)


K. Würde, P. Krüger, A. Mazur and J. Pollmann
First-principles investigations of the atomic and electronic structure of Pb, Sn and Ge adsorbed on the Ge(111)-() surface
Surface Review & Letters 5, 105 (1998)


M. Sabisch, P. Krüger, A. Mazur and J. Pollmann
Structure of 6H-SiC(0001) surfaces from ab-initio calculations
Surface Review & Letters 5, 1999 (1998)


D. Vogel, P. Krüger, and J. Pollmann
New pseudopotentials for II-Vi semiconductors, in 'Physics of Semiconductors'
edited by M. Scheffler and R. Zimmermann


M. Sabisch, P. Krüger, A. Mazur, and J. Pollmann
Electronic structure of 6H-SiC(0001) surfaces in 'Physics of Semiconductors'
edited by M. Scheffler and R. Zimmermann


P. Krüger and J. Pollmann
Initial stages of carbon adsorption at the H:C(001) surface, in 'Physics of Semiconductors'
edited by M. Scheffler and R. Zimmermann


1997

M. Sabisch, P. Krüger and J. Pollmann
Ab initio calculations of structural and electronic properties of 6H-SiC(0001) surfaces
Phys. Rev. B 55, 10561 (1997)


J. Pollmann, P. Krüger and M. Sabisch
Atomic and Electronic Structure of SiC Surfaces from ab-initio Calculations
Physica status solidi (b) 202, 421 (1997)


D. Vogel, P. Krüger and J. Pollmann
Structural and electronic properties of group-III nitrides
Phys. Rev. B 55, 12836 (1997)


M. Rohlfing, P. Krüger, and J. Pollmann
Quasiparticle calculations of semicore states in Si, Ge, and CdS
Phys. Rev. B 56, R7065 (1997)


M. Rohlfing, P. Krüger, and J. Pollmann
Quasiparticle calculations of surface core-level shifts
Phys. Rev. B 56, 2191 (1997)


1996

M. Rohlfing, P. Krüger, and J. Pollmann
Quasiparticle calculations for bulk semiconductors and their surfaces
in: Proceedings of the 23rd International Conference on the Physics of Semiconductors, edited by M. Scheffler and R. Zimmermann (World Scientific, Singapore 1996), p. 297


M. Rohlfing, P. Krüger, and J. Pollmann
Quasiparticle band structures of clean, hydrogen- and sulfur-terminated Ge(001) surfaces
Phys. Rev. B 54, 13759 (1996)


D. Vogel, P. Krüger and J. Pollmann
Self-interaction and relaxation-corrected pseudopotentials for II-VI semiconductors
Phys. Rev. B 54, 5495 (1996)


J. Pollmann, P. Krüger, M. Rohlfing, M. Sabisch, and D. Vogel
Ab-initio calculations of structural and electronic properties of prototype surfaces of group IV, III-V and II-VI semiconductors
Appl. Surf. Sci. 104/105, 1 (1996)


M. Sabisch, P. Krüger, A. Mazur, M. Rohlfing, and J. Pollmann
First-principles calculations of beta-SiC(001) surfaces
Phys. Rev. B 53, 13121 (1996)


1995

M. Rohlfing, P. Krüger, and J. Pollmann
Metallic nature of the symmetric dimer model of Si(001)-(2x1)
Phys. Rev. B 52, 13753 (1995)


D. Vogel, P. Krüger and J. Pollmann
Ab Initio Electronic Structure Calculations for II-VI Semiconductors Using Self-Interaction-Correlated Pseudopotentials
Phys. Rev. B 52, R14316 (1995)


M. Rohlfing, P. Krüger, and J. Pollmann
Efficient scheme for GW quasiparticle band-structure calculations with applications to bulk Si and to the Si(001)-(2x1) surface
Phys. Rev. B 52, 1905 (1995)


M. Rohlfing, P. Krüger, and J. Pollmann
Quasiparticle Band Structure of CdS
Phys. Rev. Lett. 75, 3489 (1995)


M. Sabisch, P. Krüger and J. Pollmann
Ab initio calculations of SiC(110) and GaAs(001) surfaces: A comparative study and the role of ionicity
Phys. Rev. B 51, 13367 (1995)


P. Krüger and J. Pollmann
Dimer reconstruction of diamond, Si and Ge(001) surfaces
Phys. Rev. Lett. 74, 1155 (1995)


1994

P. Krüger and J. Pollmann
Theory of Adsorption: Ordered Monolayers from Na to Cl on Si(001) and Ge(001)
Applied Physics A 59, 487 (1994)


P. Schröer, P. Krüger and J. Pollmann
Self-consistent electronic-structure calculations of the (1010) surfaces of the wurtzite compounds ZnO and CdS
Phys. Rev. B 49, 17092 (1994)


P. Krüger and J. Pollmann
Bond Length of Ge Dimers on Si(001)
Phys. Rev. Lett. 72, 1130 (1994)


P. Schröer, P. Krüger, and J. Pollmann
First-Principles Atomic and Electronic Structure Calculations of the ZnO Surface
Proceedings of ICFSI-4, World Scientific, Singapore, 1994, p. 85


P. Krüger and J. Pollmann
Dimer Formation and Electronic Properties of ordered Adlayers at Si(001): Results From Local Density Theory
Proceedings of the 4th International Conference on the Formation of Semiconductor Interfaces (ICFSI-4), ed. by B. Lengeler, H. Wüth, W. Mönch and J. Pollmann, World Scientific, Singapore, 1994, p. 108


1993

P. Schröer, P. Krüger, and J. Pollmann
Ab initio calculations of the electronic structure of the wurtzite compounds CdS and CdSe
Phys. Rev. B 48, 18264 (1993)


M. Rohlfing, P. Krüger, and J. Pollmann
Quasiparticle band-structure calculations for C, Si, Ge, GaAs, and SiC using Gaussian-orbital basis sets
Phys. Rev. B 48, 17791 (1993)


P. Schröer, P. Krüger, and J. Pollmann
First-Principles Calculation on the Electronic Structure of the Wurtzite Semiconductors ZnO and ZnS
Phys. Rev. B 47, 6971 (1993)


P. Krüger and J. Pollmann
Ab Initio Calculations of Si, As, S, Se, and Cl Adsorption on SiC(001) Surfaces
Phys. Rev. B 47, 1898 (1993)


P. Krüger and J. Pollmann
Chemical Trends in Adsorption on Semiconductor Surfaces: Results from Local Density Theory
Progress in Surface Science 42, 351 (1993)


1992

J. Pollmann, P. Krüger and A. Mazur
Electronic, Structural and Vibronic Properties of Chalcogen Monolayers on Elemental Semiconductors
Applied Surface Science 56-58, 193 (1992)


1991

P. Krüger
On the Theory of Adsorption on Semiconductor Substrates
Festkörperprobleme/Advances in Solid State Physics, Vol. 31, ed. by U. Rössler (Vieweg Braunschweigt 1991), p. 133


1990

P. Krüger and J. Pollmann
Selfconsistent Electronic Structure of Clean and Adsorbate-Covered Ge(001) Surfaces
Progress in Surface Science 35, 3 (1990)


P. Krüger and J. Pollmann
Selfconsistent Surface Electronic Structure for Semi-Infinite Semiconductors from Scattering Theory
Physica B 172, 155 (1991)


E. Landemark, L.S.O. Johnson, C.J. Karlsson, R.I.G. Uhrberg, P. Krüger and J. Pollmann
Surface electronic structure of clean Ge(001)-(2x1): Experiment and Theory
Surface Science Letters 236, L359 (1990)


P. Krüger and J. Pollmann
First-principles Theory of Sulfur Adsorption on Semi-infinite Ge(001)
Phys. Rev. Lett. 64, 1808 (1990)


P. Krüger and J. Pollmann
Absorption of Sulfur on Ge(001): First-Principles Calculation of Structural and Electronic Properties
Vacuum 41, 638 (1990)


J. Pollmann and P. Krüger
Total Energy and Electronic Structure of S:Ge(001) and Se:Ge(001)
Proceedings of the 20th Int. Conf. on the Physics of Semiconductors, Thessaloniki, World Scientific (1990), p. 91


1989


1988

P. Krüger and J. Pollmann
Scattering-theoretical method for semiconductor surfaces: Selfconsistent formulation and application to Si(001)-(2x1)
Phys. Rev. B 38, 10578 (1988)


1987

J. Pollmann, P. Krüger, and M. Mazur
Self-Consistent electronic structure of semi-infinite Si(001)-(2x1) and Ge(001)-(2x1) with model calculations for scanning tunneling microscopy
Journal of Vacuum Science Technology B5, 945 (1987)


J. Pollmann, R. Kalla, P. Krüger, A. Mazur, and G. Wolfgarten
Atomic, Electronic, and Vibronic Structure of Semiconductor Surfaces
Applied Physics A 41, 21 (1986)


J. Pollmann and P. Krüger
Selfconsistent Electronic Structure of Semiinfinite Ge(001)-(2x1)
Proceedings of the 18th Int. Conf. on the Physics of Semiconductors, Stockholm, ed. by O. Engström (World Scientific, Singapore, 1986), p. 81


P. Krüger, A. Mazur, J. Pollmann, and G. Wolfgarten
First-Principles Electronic Structure Theory for Semi-infinite Semiconductors with Applications to Ge(001)-(2x1)
Phys. Rev. Lett. 57, 1468 (1986)


J. Pollmann, P. Krüger, A. Mazur, and G. Wolfgarten
Electronic Properties of semiconductor surfaces and interfaces: Selected results from Green functions studies
Surface Science 152/153, 977 (1985)


G. Wolfgarten, P. Krüger, and J. Pollmann
Self-consistent scattering theoretical method for surfaces: Application to Si(110)
Solid State Communications 54, 839 (1985)


P. Krüger, G. Wolfgarten, and J. Pollmann
Nonlocal density functional theory of solids: Applications of the weighted density approximation to silicon
Solid State Communications 53, 885 (1985)


P. Krüger and J. Pollmann
Green's-function studies of Ge adsorption on GaAs(110)
Phys. Rev. B 30, 3406 (1984)


P. Krüger and J. Pollmann
Ge-GaAs Heterostructures: From Chemisorption to Heterojunction Interface Formation
Journal of Vacuum Science Technology B2, 415 (1984)


J. Beyer, P. Krüger, A. Mazur, J. Pollmann, and M. Schmeits
Vacancies and hydorgen adsorption at GaAs(110): Theoretical model studies of the electronic structure
Journal of Vacuum Science Technology 21, 358 (1982)