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 of the NOMAD Laboratory

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  1. J.M. Carlsson,
    "Curvature and chirality dependence of the properties of point defects in nanotubes". phys. stat. sol. (b) 243, 3452-3457 (2006).
    Reprint download: pdf
  2. J.M. Carlsson and M. Scheffler,
    "Structural, electronic, and chemical properties of nanoporous carbon". Phys. Rev. Lett. 96, 046806 (2006).
    Reprint download: pdf
  3. A. Chakrabarti, P. Kratzer, and M. Scheffler,
    "Surface reconstructions and atomic ordering in InxGa1-xAs(001) films: A density-functional theory study" (11 pages). Phys. Rev. B 74, 245328 (2006).
    Reprint download: pdf
  4. J.L.F. Da Silva, C. Stampfl, M. Scheffler,
    "Converged properties of clean metal surfaces by all-electron first-principles calculations". Surf. Sci. 600, 703-715 (2006).
    Reprint download: pdf
  5. B. Hülsen, F.X. Bronold, H. Fehske, K. Yonemitsu,
    "Phase diagram of the excitonic insulator". Physica B 378-380, 267-268 (2006).
    Reprint download: pdf
  6. T. Hammerschmidt,
    "Growth simulations of InAs/GaAs quantum dots". TU Berlin 2006.
    Reprint download: pdf
  7. M. Hedström, A. Schindlmayr, G. Schwarz, and M. Scheffler,
    "Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)". Phys. Rev. Lett. 97, 226401 (2006).
    Reprint download: pdf
  8. K. Hermann,
    "Development of a parallel StoBe cluster code with application to spectroscopic properties". In: HPC-Europa Report 2005 "Science and Supercomputing in Europe". (Eds.) P. Alberigo, G. Erbacci, F. Garofalo. CINECA Bologna 2006, 693-701. ISBN 88-86037-17-1.
  9. E. Hilner, A. Mikkelsen, J. Eriksson, J.N. Andersen, E. Lundgren, A. Zakharov, H. Yi, and P. Kratzer,
    "Au wetting and nanoparticle stability on GaAs(111)B" (3 pages). Appl. Phys. Lett. 89, 251912 (2006).
    Reprint download: pdf
  10. M. Hortamani, H. Wu, P. Kratzer, and M. Scheffler,
    "Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory" (10 pages). Phys. Rev. B 74, 205305 (2006).
    Reprint download: pdf
  11. M. Hortamani,
    "Theory of adsorption, diffusion and spin-polarization of Mn on Si(001) and Si(111) substrates". FU Berlin 2006.
    Reprint download: pdf
  12. A. Kiejna, G. Kresse, J. Rogal, A. De Sarkar, K. Reuter, and M. Scheffler,
    "Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces" (8 pages). Phys. Rev. B 73, 035404 (2006).
    Reprint download: pdf
  13. C. Kolczewski, R. Püttner, M. Martins, A.S. Schlachter, G. Snell, M.M. Sant\'Anna, K. Hermann, and G. Kaindl,
    "Spectroscopic analysis of small organic molecules: A comprehensive near-edge x-ray-absorption fine-structure study of C6-ring-containing molecules" (13 pages). J. Chem. Phys. 124, 034302 (2006).
    Reprint download: pdf
  14. C. Kolczewski, F.J. Williams, R.L. Cropley, O.P.H. Vaughan, A.J. Urquhart, M.S. Tikhov, R.M. Lambert, and K. Hermann,
    "Adsorption geometry and core excitation spectra of three phenylpropene isomers on Cu(111)" 9 pages. J. Chem. Phys. 125, 034701 (2006).
    Reprint download: pdf
  15. P. Kratzer, Q.K.K. Liu, P. Acosta-Diaz, C. Manzano, G. Costantini, R. Songmuang, A. Rastelli, O.G. Schmidt, and K. Kern,
    "Shape transition during epitaxial growth of InAs quantum dots on GaAs(001): Theory and experiment" (8 pages). Phys. Rev. B 73, 205347 (2006).
    Reprint download: pdf
  16. B. Li, A. Michaelides, and M. Scheffler,
    "Textbook"adsorption at "nontextbook"adsorption sites: Halogen atoms on alkali halide surfaces". Phys. Rev. Lett. 97, 046802 (2006).
    Reprint download: pdf
  17. S. Lorenz, M. Scheffler, and A. Gross,
    "Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface" (13 pages). Phys. Rev. B 73, 115431 (2006).
    Reprint download: pdf
  18. A. Michaelides,
    "Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more". Appl. Phys. A 85, 415-425 (2006).
    Reprint download: pdf
  19. M.A. Migliorato, D. Powell, A.G. Cullis, T. Hammerschmidt, and G.P. Srivastava,
    "Composition and strain dependence of the piezoelectric coefficients in InxGa1-xAs alloys" (7 pages). Phys. Rev. B 74, 245332 (2006).
    Reprint download: pdf
  20. J.K. Nørskov, M. Scheffler, and H. Toulhoat,
    "Density functional theory in surface science and heterogeneous catalysis". MRS Bulletin 31, 669-674 (2006).
    Reprint download: pdf
  21. A. Qteish, P. Rinke, M. Scheffler, and J. Neugebauer,
    "Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN" (8 pages). Phys. Rev. B 74, 245208 (2006).
    Reprint download: pdf
  22. K. Reuter,
    "Insight into a pressure and materials gap: CO oxidation at "Ruthenium"catalysts". Oil & Gas Science and Technology – Rev. IFP, 61, 471-477 (2006).
    Reprint download: pdf
  23. K. Reuter,
    "Nanometer and sub-nanometer thin oxide films at surfaces of late transition metals". In: Nanocatalysis. (Eds.) U. Heiz, U. Landman. Springer Berlin 2006, 343-376. ISBN 978-3-540-32645-8.
    Reprint download: pdf

  24. K. Reuter and M. Scheffler,
    "First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO2(110)" 17 pages. Phys. Rev. B 73, 045433 (2006).
    Reprint download: pdf
    A movie can be found at our Movies page
  25. P. Rinke, M. Scheffler, A. Qteish, M. Winkelnkemper, D. Bimberg, J. Neugebauer,
    "Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory" (3 pages). Appl. Phys. Lett. 89, 161919 (2006).
    Reprint download: pdf
  26. J. Rogal,
    "Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach". FU Berlin 2006.
    Reprint download: pdf
  27. J. Schnadt, A. Michaelides, J. Knudsen, R.T. Vang, K. Reuter, E. Lægsgaard, M. Scheffler, and F. Besenbacher,
    "Revisiting the structure of the p(4 x 4) surface oxide on Ag(111)". Phys. Rev. Lett. 96, 146101 (2006) .
    Reprint download: pdf
  28. R. Seguin, A. Schliwa, T.D. Germann, S. Rodt, K. Pötschke, A. Strittmatter, U.W. Pohl, D. Bimberg, M. Winkelnkemper, T. Hammerschmidt, and P. Kratzer,
    "Control of fine-structure splitting and excitonic binding energies in selected individual InAs/GaAs quantum dots" (3 pages). Appl. Phys. Lett. 89, 263109 (2006).
    Reprint download: pdf
  29. C. Stampfl,
    "Surface Processes and Phase Transitions from Ab Initio Atomistic Thermodynamics and Statistical Mechanics". TU Berlin 2006.
  30. M. Takahasi, P. Kratzer, E. Penev, J. Mizuki,
    "Structure of GaAs(0 0 1)-c(4 x 4): Comparison of X-ray diffraction and first-principles calculation". Surf. Sci. 600, 4099-4102 (2006).
    Reprint download: pdf
  31. M. Winkelnkemper, A. Schliwa, and D. Bimberg,
    "Interrelation of structural and electronic properties in InxGa1-xN/GaN quantum dots using an eight-band k · p model" (12 pages). Phys. Rev. B 74, 155322 (2006).
    Reprint download: pdf
  32. D.K. Yu, H.P. Bonzel, and M. Scheffler,
    "Orientation-dependent surface and step energies of Pb from first principles" (7 pages). Phys. Rev. B 74, 115408 (2006).
    Reprint download: pdf
  33. D.K. Yu, H.P. Bonzel, and M. Scheffler,
    "The stability of vicinal surfaces and the equilibrium crystal shape of Pb by first principles theory ". New Journal of Physics 8 (65), 1-13 (2006).
    Reprint download: pdf
  34. D.K. Yu, M. Scheffler, and M. Persson,
    "Quantum size effect in Pb(100) films: Role of symmetry and implications for film growth" (4 pages). Phys. Rev. B 74, 113401 (2006).
    Reprint download: pdf
  35. Y. Zhang, J. Rogal, and K. Reuter,
    "Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7): Influence of neighboring steps " (9 pages). Phys. Rev. B 74, 125414 (2006).
    Reprint download: pdf