FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universit├Ąt zu Berlin

Publications

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2005

Articles

  1. P.S. Bagus, K. Hermann, and C. Wöll,
    "The interaction of C6H6 and C6H12 with noble metal surfaces: Electronic level alignment and the origin of the interface dipole" (13 pages). J. Chem. Phys. 123, 184109 (2005).
    Reprint download: pdf
  2. J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler,
    "Dissociation of O2 at Al(111): The role of spin selection rules". Phys. Rev. Lett. 94, 036104 (2005).
    Reprint download: pdf
  3. M. Borg, C. Stampfl, A. Mikkelsen, J. Gustafson, E. Lundgren, M. Scheffler, and J.N. Andersen,
    "Density of configurational states from first-principles: The phase diagram of Al-Na surface alloys". ChemPhysChem 6, 1923-1928 (2005).
    Reprint download: pdf
  4. J. Carlsson and M. Scheffler,
    "Curvature effects on vacancies in nanotubes". In: Electronic Properties of Novel Nanostructures: Proc. of the XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Austria (IWEPNM 2005). (Eds.) H. Kuzmany, J. Fink, M. Mehring, S. Roth. AIP Conference Proceedings 786. American Institute of Physics, New York 2005, 432-435. ISBN 0-7354-0275-2.
  5. J.L.F. Da Silva, C. Stampfl, and M. Scheffler,
    "Xe adsorption on metal surfaces: First-principles investigations" (19 pages). Phys. Rev. B 72, 075424 (2005).
    Reprint download: pdf
  6. M. Fonin, R. Pentcheva, Yu.S. Dedkov, M. Sperlich, D.V. Vyalikh, M. Scheffler, U. Rüdiger, and G. Güntherodt,
    "Surface electronic structure of the Fe3O4(100): Evidence of a half-metal to metal transition" (8 pages). Phys. Rev. B 72, 104436 (2005).
    Reprint download: pdf
  7. M. Fuchs, Y.-M. Niquet, X. Gonze, K. Burke,
    "Describing static correlation in bond dissociation by Kohn-Sham density functional theory" (13 pages). J. Chem. Phys. 122, 094116 (2005).
    Reprint download: pdf
  8. T. Hammerschmidt and P. Kratzer,
    "Role of strain relaxation during different stages of InAs quantum dot growth". In: Physics of Semiconductors: 27th Int. Conf. on the Physics of Semiconductors (ICPS-27). (Eds.) J. Menéndez, C.G. Van de Walle. AIP Confer. Proc. 772. American Institute of Physics 2005, 601-602. ISBN 0-7354-0257-4.
    Reprint download: pdf
  9. S.J. Hashemifar, P. Kratzer, and M. Scheffler,
    "Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: A density functional theory study". Phys. Rev. Lett. 94, 096402 (2005).
    Reprint download: pdf
  10. J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo, and M. Galván,
    "Structural transitions in the polyalanine α-helix under uniaxial strain". J. Am. Chem. Soc. 127, 17241-17244 (2005).
    Reprint download: pdf
  11. L. Ismer, J. Ireta, S. Boeck, and J. Neugebauer,
    "Phonon spectra and thermodynamic properties of the infinite polyalanine α helix: A density-functional-theory-based harmonic vibrational analysis" (5 pages). Phys. Rev. E 71, 031911 (2005).
    Reprint download: pdf
  12. C. Kolczewski and K. Hermann,
    "Ab initio DFT studies of oxygen K edge NEXAFS spectra for the V2O3(0001) surface". TheorChemAcc 114, 60-67 (2005).
    Reprint download: pdf
  13. C. Kolczewski and K. Hermann,
    "Oxygen 1s NEXAFS spectra of the V2O5(010) surface theoretical studies using ab initio DFT cluster models". Physica Scripta T115, 128-130 (2005).
  14. A. Michaelides, K. Reuter, and M. Scheffler,
    "When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?" J. Vac. Sci. Technol. A 23, 1487-1497 (2005).
    Reprint download: pdf
  15. R.A. Miron and K.A. Fichthorn,
    "Heteroepitaxial growth of Co/Cu(001): An accelerated molecular dynamics simulation study" (7 pages). Phys. Rev. B 72, 035415 (2005).
    Reprint download: pdf
  16. E. Penev, E. and P. Kratzer,
    "First-principles study of InAs/GaAs(001) heteroepitaxy". In: Proc. of the NATO ARW on Quantum Dots: Fundamentals, Applications, and Frontiers (Crete, Greece, July 20-24, 2003), NATO Science Series II: Mathematics, Physics and Chemistry, Vol. 190. (Eds.) B.A. Joyce, P.C. Kelires, A.G. Naumovets, D.D. Vvedensky. Springer The Netherlands 2005, 27-42. ISBN 1-4020-3314-1.
    Reprint download: pdf
  17. R. Pentcheva, R.,
    "Ab initio study of microscopic processes in the growth of Co on Cu(001)". Appl. Phys. A 80, 971-975 (2005).
    Reprint download: pdf
  18. R. Pentcheva, F. Wagner, W. Moritz, and M. Scheffler,
    "Structure, energetics and properties of Fe3O4(001) from first principles". In: High Performance Computing in Science and Engineering, Munich 2004. (Eds.) S. Wagner, W. Hanke, A. Bode, F. Durst. Springer Berlin Heidelberg 2005, 375-381. ISBN 3-540-44326-6.
  19. R. Pentcheva, F. Wendler, H.L. Meyerheim, W. Moritz, N. Jedrecy, and M. Scheffler,
    "Jahn-Teller stabilization of a "polar"metal oxide surface: Fe3O4(001)". Phys. Rev. Lett. 94, 126101 (2005).
    Reprint download: pdf
  20. A. Qteish, A.I. Al-Sharif, M. Fuchs, M. Scheffler, S. Boeck, and J. Neugebauer,
    "Exact-exchange calculations of the electronic structure of AlN, GaN and InN". Comp. Phys. Comm. 169, 28-31 (2005).
    Reprint download: pdf
  21. A. Qteish, A.I. Al-Sharif, M. Fuchs, M. Scheffler, S. Boeck, and J. Neugebauer,
    "Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study" (8 pages). Phys. Rev. B 72, 155317 (2005).
    Reprint download: pdf
  22. C. Ratsch, A. Fielicke, J. Behler, M. Scheffler, G. von Helden, and G. Meijer,
    "Structure determination of small metal clusters by density-functional theory and comparison with experimental far-infrared spectra". In: Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show. Nanotech 2005 2, 1-4.
    Reprint download: pdf
  23. C. Ratsch C., A. Fielicke, A. Kirilyuk, J. Behler, G. von Helden, G. Meijer, and M. Scheffler,
    "Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra" (15 pages). J. Chem. Phys. 122, 124302 (2005).
    Reprint download: pdf
  24. K. Reuter, C. Stampfl, and M. Scheffler,
    "Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions". In: Handbook of Materials Modeling, Vol. 1. (Ed.) Sidney Yip. Springer Berlin Heidelberg 2005, 149-194. ISBN 1-4020-3287-0.
    Reprint download: pdf
  25. P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler,
    "Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors" (35 pages). New J. Phys. 7, 126 (2005).
    Reprint download: pdf
  26. R. Santoprete, B. Koiller, R.B. Capaz, P. Kratzer, and M. Scheffler,
    "Strain effects on the electronic and optical properties of InAs/GaAs quantum dots: Tight-binding study". In: Physics of Semiconductors: 27th Int. Conf. on the Physics of Semiconductors (ICPS-27). (Eds.) J. Menéndez, C.G. Van de Walle. AIP Conf. Proc. 772. American Institute of Physics 2005, 745-746. ISBN 0-7354-0257-4.
    Reprint download: pdf
  27. C. Stampfl,
    "Surface processes and phase transitions from ab initio atomistic thermodynamics and statistical mechanics". Catalysis Today 105, 17-35 (2005).
  28. M. Todorova, K. Reuter, and M. Scheffler,
    "Density-functional theory study of the initial oxygen incorporation in Pd(111)" (8 pages). Phys. Rev. B 71, 195403 (2005).
    Reprint download: pdf
  29. F.J. Williams, R.L. Cropley, O.P.H. Vaughan, A.J. Urquhart, M.S. Tikhov, C. Kolczewski, K. Hermann, and R.M. Lambert,
    "Critical influence of adsorption geometry in the heterogeneous epoxidation of "allylic"alkenes: Structure and reactivity of three phenylpropene isomers on Cu(111)". J. Am. Chem. Soc. 127, 17007-17011 (2005).
    Reprint download: pdf
  30. H. Wu, P. Kratzer, and M. Scheffler,
    "Ab initio study of transition-metal silicide films on Si(001)". In: Physics of Semiconductors: 27th Int. Conf. on the Physics of Semiconductors (ICPS-27). (Eds.) J. Menéndez, C.G. Van de Walle. AIP Conf. Proc. 772. American Institute of Physics 2005, 311-312. ISBN 0-7354-0257-4.
  31. H. Wu, P. Kratzer, and M. Scheffler,
    "First-principles study of thin magnetic transition-metal silicide films on Si(001) 12 pages". Phys. Rev. B 72, 144425 (2005).
    Reprint download: pdf
  32. P. Eggert,
    "Theoretische Untersuchung von Vielteilcheneffekten auf Silizium-Halbleiteroberflächen". FU Berlin 2005.
    Reprint download: pdf
  33. K. Reuter,
    "First-principles statistical mechanics for oxidation catalysis". FU Berlin 2005.

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