Publications in 2007

Articles

  1. J. Behler, B. Delley, K. Reuter, and M. Scheffler,
    "Nonadiabatic potential-energy surfaces by constrained density-functional theory" (10 pages). Phys. Rev. B 75, 115409 (2007).
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  2. J. Behler, S. Lorenz, and K. Reuter,
    "Representing molecule-surface interactions with symmetry-adapted neural networks" (11 pages). J. Chem. Phys. 127, 014705 (2007)
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  3. H.P. Bonzel, D.K. Yu, M. Scheffler,
    "The three-dimensional equilibrium crystal shape of Pb: Recent results of theory and experiment". Appl. Phys. A 87, 391-397 (2007).
    Reprint download: pdf
  4. S. Botti, A. Schindlmayr, R. Del Sole, and L. Reining,
    "Time-dependent density-functional theory for extended systems". Rep. Prog. Phys. 70, 357–407 (2007).
    Reprint download: pdf
  5. N. Buecking, N., M. Scheffler, P. Kratzer, A. Knorr,
    "Theory of optical excitation and relaxation phenomena at semiconductor surfaces: linking density functional and density matrix theory". Appl. Phys. A 88, 505-518 (2007).
    Reprint download: pdf
  6. L. Cano-Cortés, L., A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter, and E. Koch,
    "Spectral broadening due to the long-range Coulomb interactions in the molecular metal TTF-TCNQ". Eur. Phys. J. B 56, 173-176 (2007).
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  7. J.M. Carlsson,
    "Graphene: Buckle or break". nature materials 6, 801-802 (2007).
    Reprint download: pdf
  8. M. Cavalleri, K. Hermann, S. Guimond, Y. Romanyshyn, H. Kuhlenbeck, H.-J. Freund,
    "X-ray spectroscopic fingerprints of reactive oxygen sites at the MoO3(0 1 0) surface". Catalysis Today 124, 21-27 (2007).
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  9. A. Fielicke, C. Ratsch, G. von Helden, and G. Meijer,
    "The far-infrared spectra of neutral and cationic niobium clusters: Nb50/+ to Nb90/+ "(8 pages). J. Chem. Phys. 127, 234306 (2007).
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  10. C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R.W. Godby, M. Scheffler,
    "Dielectric anisotropy in the GW space-time method". Comp. Phys. Comm. 176, 1-13 (2007).
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  11. C. Freysoldt, P. Rinke, and M. Scheffler,
    "Ultrathin oxides: Bulk-oxide-like model surfaces or unique films?" Phys. Rev. Lett. 99, 086101 (2007).
    Reprint download: pdf
  12. M. Fríak, A. Schindlmayr and M. Scheffler,
    "Ab initio study of half-metal to metal transition in strained magnetite". New J. Phys. 9(5), 1-15 (2007).
    Reprint download: pdf
  13. A.F. Goncharov, J.C. Crowhurst, J.K. Dewhurst, S. Sharma, C. Sanloup, E. Gregoryanz, N. Guignot, and M. Mezouar,
    "Thermal equation of state of cubic boron nitride: Implications for a high-temperature pressure scale" (6 pages). Phys. Rev. B 75, 224114 (2007).
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  14. T. Hammerschmidt, P. Kratzer, and M. Scheffler,
    "Elastic response of cubic crystals to biaxial strain: Analytic results and comparison to density functional theory for InAs" (6 pages). Phys. Rev. B 75, 235328 (2007).
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  15. N. Helbig, N.N. Lathiotakis, M. Albrecht, and E.K.U. Gross,
    "Discontinuity of the chemical potential in reduced-density-matrix-functional theory "(6 pages). Europhys. Lett. 77, 67003 (2007).
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  16. M. Hortamani, P. Kratzer, and M. Scheffler,
    " Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation" (9 pages). Phys. Rev. B 76, 235426 (2007).
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  17. X.L. Hu and A. Michaelides,
    "Ice formation on kaolinite: Lattice match or amphoterism?" Surf. Sci. 601, 5378-5381 (2007).
    Reprint download: pdf
  18. Q.-M. Hu, K. Reuter, and M. Scheffler,
    "Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems". Phys. Rev. Lett. 98, 176103 (2007); and Phys. Rev. Lett. 99, 169903(E) (2007).
    Reprint download: pdf and
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  19. T. Jacob,
    "Potential-induced lifting of the Au(1 0 0)-surface reconstruction studied with DFT". Electrochimica Acta 52, 2229-2235 (2007).
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  20. T. Jacob,
    "Theoretical investigations on the potential-induced formation of Pt-oxide surfaces". Journal of Electroanalytical Chemistry 607, 158-166 (2007).
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  21. T. Jacob, M. Blanco, and W.A. Goddard III,
    "Linking molecular switches to platinum electrodes studied with DFT". J. Phys. Chem. C 111, 2749-2758 (2007).
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  22. P. Kaghazchi and T. Jacob,
    "First-principles studies on clean and oxygen-adsorbed Ir(110) surfaces" (8 pages). Phys. Rev. B 76, 245425 (2007).
    Reprint download: pdf
  23. H. Knözinger und M. Scheffler,
    "Expedition zwischen Physik und Chemie: Chemie-Nobelpreis 2007 an Gerhard Ertl". Physik Journal 6, Nr. 12, 27-30 (2007).
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  24. C. Kolczewski, K. Hermann, S. Guimond, H. Kuhlenbeck, and H.-J. Freund,
    "Identification of the vanadyl terminated V2O3(0 0 0 1) surface by NEXAFS spectroscopy: A combined theoretical and experimental study". Surf. Sci. 601, 5394-5402 (2007).
    Reprint download: pdf
  25. P. Kostelník, N. Seriani, G. Kresse, A. Mikkelsen, E. Lundgren, V. Blum, T. Sikola, P. Varga, and M. Schmid,
    "The Pd(1 0 0)-(√5 x √5)R27°-O surface oxide: A LEED, DFT and STM study". Surf. Sci. 601, 1574-1581 (2007).
    Reprint download: pdf
  26. P. Kratzer, S.J. Hashemifar, H. Wu, M. Hortamani, and M. Scheffler,
    "Transition-metal silicides as materials for magnet-semiconductor heterostructures" (5 pages). J. Appl. Phys. 101, 081725 (2007).
    Reprint download: pdf
  27. M.R. Krause, A.J. Stollenwerk, J. Reed, V.P. LaBella, M. Hortamani, P. Kratzer, and M. Scheffler,
    "Electronic structure changes of Si(001)-(2x1) from subsurface Mn observed by STM (5 pages)". Phys. Rev. B 75, 205326 (2007).
    Reprint download: pdf
  28. R. Kunert, R., E. Schöll, T. Hammerschmidt, and P. Kratzer,
    "Strain field calculations of quantum dots - a comparison study of two methods". In: Physics of Semiconductors: 28th Int. Conf. on the Physics of Semiconductors (ICPS-28). (Eds.) W. Jantsch, F. Schäffler. AIP Conf. Proc. 893, Springer Berlin 2007, 73-74. ISBN 978-0-7354-0397-0.
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  29. N.N. Lathiotakis, N. Helbig, and E.K.U. Gross,
    "Performance of one-body reduced density-matrix functionals for the homogeneous electron gas" (8 pages). Phys. Rev. B 75, 195120 (2007).
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  30. M. Lawrenz, P. Kratzer, C.H. Schwalb, M. Dürr, and U. Höfer,
    "Diffusion pathways of hydrogen across the steps of a vicinal Si(001) surface" (6 pages). Phys. Rev. B 75, 125424 (2007).
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  31. B. Li, A. Michaelides, and M. Scheffler,
    "Density functional theory study of flat and stepped NaCl(001)" 11 pages. Phys. Rev. B 76, 075401 (2007).
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  32. A. Michaelides,
    "Simulating ice nucleation, one molecule at a time, with the ‘DFT microscope’". Faraday Discuss. 136, 287-297 (2007).
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  33. A. Michaelides and K. Morgenstern,
    "Ice nanoclusters at hydrophobic metal surfaces". Nature Mat. 6, 597-601 (2007).
    Reprint download: pdf
  34. A.J. Morris, M. Stankovski, K.T. Delaney, P. Rinke, P. García-González, and R.W. Godby,
    "Vertex corrections in localized and extended systems" (9 pages). Phys. Rev. B 76, 155106 (2007).
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  35. W. Nelson, P. Bokes, P. Rinke, and R. W. Godby,
    "Self-interaction in Green's-function theory of the hydrogen atom" (4 pages). Phys. Rev. A 75, 032505 (2007).
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  36. S. Piskunov, E. Spohr, T. Jacob, E.A. Kotomin, and D.E. Ellis,
    "Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density-functional theory "(4 pages). Phys. Rev. B 76, 012410 (2007).
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  37. S. Pittalis, S. Kurth, S. Sharma, and E.K.U. Gross,
    "Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem" (4 pages). J. Chem. Phys. 127, 124103 (2007).
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  38. K. Reuter and M. Scheffler,
    "Erratum: Composition, structure, and stability of RuO2(110) as a function of oxygen pressure Phys. Rev. B 65, 035406 (2001)". Phys. Rev. B 75, 049901(E) (2007).
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  39. P. Rinke, A. Qteish, J. Neugebauer, and M. Scheffler,
    "Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations". Ψk Newsletter No. 79, 163-189 (2007).
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  40. J. Rogal and K. Reuter,
    "Ab initio atomistic thermodynamics for surfaces: A primer". In: Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights. Educational Notes RTO-EN-AVT-142, Neuilly-sur-Seine (2007), p. 2-1—2-18. ISBN 978-92-837-0057-9.
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  41. J. Rogal, K. Reuter, and M. Scheffler,
    "CO oxidation at Pd(100): A first-principles constrained thermodynamics study" (11 pages). Phys. Rev. B 75, 205433 (2007).
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  42. J. Rogal, K. Reuter, and M. Scheffler,
    "First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)". Phys. Rev. Lett. 98, 046101 (2007).
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  43. R. Santoprete, P. Kratzer, M. Scheffler, R.B. Capaz, and B. Koiller,
    "Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study " (8 pages). J. Appl. Phys. 102, 023711 (2007).
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  44. B. Santra, A. Michaelides, and M. Scheffler,
    "On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit" (9 pages). J. Chem. Phys. 127, 184104 (2007).
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  45. M. Scheffler and W.-D. Schneider (Eds.),
    "Focus on Advances in Surface and Interface Science". New J. Phys. 9, No. 10, IOP Publishing Ltd and Deutsche Physikalische Gesellschaft (October 2007). doi:10.1088/1367-2630/9/10/E07.
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  46. A. Schindlmayr and M. Scheffler,
    "Quasiparticle calculations for point defects at semiconductor surfaces". In: Theory of Defects in Semiconductors. (Eds.) D.A. Drabold, S.K. Estreicher. Springer Series 104 ``Topics in Applied Physics'', Springer Berlin Heidelberg 2007, 165-192. ISBN 978-3-540-33400-2.
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  47. P.M. Schmidt, R. Püttner, C. Kolczewski, K. Hermann, K. Horn, T.U. Kampen,
    "On or off? Identifying isomerisation in molecular switches". In: BESSY Highlights 2006. (Eds.) H. Henneken, M. Sauerborn. Berliner Elektronenspeichering-Gesellschaft für Synchrotronstrahlung m.b.H.-BESSY, Berlin 2007, 18-19. ISSN 1611-6127.
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  48. S. Shallcross, L. Nordström, and S. Sharma,
    "Magnetic phase diagrams from non-collinear canonical band theory " (7 pages). Phys. Rev. B 76, 054444 (2007).
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  49. S. Sharma, J.K. Dewhurst, C. Ambrosch-Draxl, S. Kurth, N. Helbig, S. Pittalis, S. Shallcross, L. Nordström, and E.K.U. Gross,
    "First-principles approach to noncollinear magnetism: Towards spin dynamics". Phys. Rev. Lett. 98, 196405 (2007).
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  50. S. Sharma, S. Pittalis, S. Kurth, S. Shallcross, J.K. Dewhurst, and E.K.U. Gross,
    "Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory" (4 pages). Phys. Rev. B 76, 100401(R) (2007).
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  51. F.C. Simeone, D.M. Kolb, S. Venkatachalam, and T. Jacob,
    "The Au(111)/electrolyte interface: A tunnel-spectroscopic and DFT investigation". Angew. Chem. Int. Ed. 46, 8903–8906 (2007); Angew. Chem. 119, 9061–9064 (2007).
    Reprint download: pdf and
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  52. B. Temel, H. Meskine, K. Reuter, M. Scheffler, and H. Metiu,
    "Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?" (12 pages). J. Chem. Phys. 126, 204711 (2007).
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  53. S. Venkatachalam and T. Jacob,
    "DFT Studies on the nature of coadsorbates on SO42-/Au(111)". Z. Phys. Chem. 221, 1393-1406 (2007).
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  54. W. Vogel, P. Kaghazchi, T. Jacob, and N. Alonso-Vante,
    "Genesis of RuxSey nanoparticles by pyrolysis of Ru4Se2(CO)11: A combined X-ray in situ and DFT study". J. Phys. Chem. C 111, 3908-3913 (2007).
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  55. H. Wang, A.S.Y. Chan, W. Chen, P. Kaghazchi, T. Jacob, and T.E. Madey,
    "Facet stability in oxygen-induced nanofaceting of Re(1231)". ACS Nano 1, 449-455 (2007).
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  56. M. Winkelnkemper, M., R. Seguin, S. Rodt, A. Schliwa, L. Reißmann, A. Strittmatter, A. Hoffmann, and D. Bimberg,
    "Polarized emission lines from A- and B-type excitonic complexes in single InGaN/GaN quantum dots" (4 pages). J. Appl. Phys. 101, 113708 (2007).
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  57. H. Wu, P. Kratzer, and M. Scheffler,
    "Density-functional theory study of half-metallic heterostructures: Interstitial Mn in Si". Phys. Rev. Lett. 98, 117202 (2007).
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  58. Y. Zhang, V. Blum, and K. Reuter,
    "Accuracy of first-principles lateral interactions: Oxygen at Pd(100)" 14 pages. Phys. Rev. B 75, 235406 (2007).
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Diploma Theses

  1. M. Rieger,
    "First-principles kinetic Monte Carlo simulations for temperature-programmed desorption spectroscopy". RWTH Aachen, 2007.

Ph.D. Theses

  1. N. Bücking,
    "Optical excitation and electron relaxation dynamics at semiconductor surfaces - A combined approach of density functional and density matrix theory applied to the silicon (001) surface". TU Berlin 2007.
    Reprint download: pdf
  2. C. Freysoldt, C.,
    "Ultrathin insulator films from first principles: a ground and excited-state perspective". FU Berlin 2007.
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Page last modified on February 28, 2012, at 05:00 PM CET