The NOMAD Laboratory

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




  1. J.M. Carlsson,
    "Curvature and chirality dependence of the properties of point defects in nanotubes". phys. stat. sol. (b) 243, 3452-3457 (2006).
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  2. J.M. Carlsson and M. Scheffler,
    "Structural, electronic, and chemical properties of nanoporous carbon". Phys. Rev. Lett. 96, 046806 (2006).
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  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).
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  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).
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  5. 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).
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  6. 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.
  7. 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).
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  8. 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).
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  9. B. Hülsen, F.X. Bronold, H. Fehske, K. Yonemitsu,
    "Phase diagram of the excitonic insulator". Physica B 378-380, 267-268 (2006).
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  10. 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).
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  11. 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).
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  12. 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).
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  13. 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).
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  14. 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).
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  15. 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).
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  16. 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).
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  17. 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).
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  18. J.K. Nørskov, M. Scheffler, and H. Toulhoat,
    "Density functional theory in surface science and heterogeneous catalysis". MRS Bulletin 31, 669-674 (2006).
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  19. 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).
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  20. 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).
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  21. 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.
    abs, src, ps, European mirror: abs, src, ps
  22. 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).
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    A movie can be found at our Movies page
  23. 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
  24. 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) .
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  25. 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).
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  26. 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).
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  27. 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).
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  28. 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).
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  29. 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).
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  30. 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).
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  31. 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).
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  32. T. Hammerschmidt,
    "Growth simulations of InAs/GaAs quantum dots". TU Berlin 2006.
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  33. M. Hortamani,
    "Theory of adsorption, diffusion and spin-polarization of Mn on Si(001) and Si(111) substrates". FU Berlin 2006.
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  34. J. Rogal,
    "Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach". FU Berlin 2006.
    Reprint download: pdf
  35. C. Stampfl,
    "Surface Processes and Phase Transitions from Ab Initio Atomistic Thermodynamics and Statistical Mechanics". TU Berlin 2006.