AG Rohlfing
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Elektronische Struktur kondensierter Materie

Electronic Structure of Condensed Matter




Prof. Rohlfing has moved

to

>Universität Münster, Institut für Festkörpertheorie

(Wilhelm-Klemm-Str. 10, 48149 Münster, Room 708; E-Mail: rohlfin@uni-muenster.de; phone: +49 251 83-36340)



Publikationsliste / List of Publications (1993-2012)



>List will be continued at Universität Münster, Institut für Festkörpertheorie

  1. 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).

  2. 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).

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

  4. 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).

  5. 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).

  6. 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).

  7. 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).

  8. 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).

  9. 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).

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

  11. 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).

  12. 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).

  13. 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).

  14. 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).

  15. 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).

  16. 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).

  17. 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)

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

  19. 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).

  20. 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).

  21. 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)

  22. 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).

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

  24. 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).

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

  26. 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).

  27. 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).

  28. 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).

  29. 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).

  30. 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).

  31. 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).

  32. F. Schreiber, A. Gerlach, N. Koch, E. Zojer, M. Sokolowski, F. S. Tautz, M. Rohlfing, and E. Umbach
    Comment on "Electron core-hole interaction and its induced ionic structural relaxation in molecular systems under x-ray irradiation" [W. Ji et al., PRL 97, 246101 (2006)]
    Phys. Rev. Lett. 99, 059601 (2007).

  33. 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).

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

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

  36. 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).

  37. 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).

  38. 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).

  39. 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).

  40. 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).

  41. 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).

  42. 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).

  43. 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)]

  44. 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).

  45. 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).

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

  47. 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).

  48. 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).

  49. 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).

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

  51. 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).

  52. 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).

  53. 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).

  54. 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).

  55. 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.

  56. 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).

  57. 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).

  58. 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).

  59. 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.

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

  61. 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).

  62. 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.

  63. 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

  64. M. Rohlfing
    Theory of excitons in low-dimensional systems
    Physica Status Solidi (a), 188, 1243 (2001).

  65. 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).

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

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

  68. 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).

  69. 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).

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

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

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

  73. 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.

  74. 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.

  75. 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).

  76. 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).

  77. 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).

  78. 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.

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

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

  81. 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).

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

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

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

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

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

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

  88. 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.

  89. M. Rohlfing, P. Krüger, and J. Pollmann
    Quasiparticle band structures of clean, hydrogen- and sulfur-terminated Ge(001) ssurfaces
    Phys. Rev. B 54, 13 759 (1996).

  90. 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).

  91. M. Sabisch, P. Krüger, A. Mazur, M. Rohlfing, and J. Pollmann
    First-principles calculations of beta-SiC(001) surfaces
    Phys. Rev. B 53, 13 121 (1996).

  92. M. Rohlfing, P. Krüger, and J. Pollmann
    Metallic nature of the symmetric dimer model of Si(001)-(2x1)
    Phys. Rev. B 52, 13 753 (1995).

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

  94. 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).

  95. 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, 17 791 (1993).

Further documents:

Michael Rohlfing
Quasiteilchen-Bandstrukturen von Halbleitern und Halbleiter-Oberflächen
Dissertation (PhD thesis), Universität Münster (1996).

Michael Rohlfing
Excited Electronic States and Optical Spectra of Solids, Surfaces, and Molecules
Habilitation thesis, Universität Münster (2000).