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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1992

Articles

  1. M. Asta, D. de Fontaine, M. van Schilfgaarde, M. Sluiter, and M. Methfessel,
    "First-principles phase-stability study of fcc alloys in the Ti-Al system", Phys. Rev. B 46, 5055-5072 (1992).
    Reprint download: pdf
  2. J. Dabrowski, E. Pehlke, and M. Scheffler,
    "DFT-LDA calculations of surface core-level shifts for Si(001), Ge(001), and Ge on Si(001) (2x1) surfaces", In: Proc. of the 21st International Conference on the Physics of Semiconductors, Eds. P. Jiang, H.Z. Zheng. World Scientific, Singapore 1992, 389-392.
    Reprint download: pdf
  3. J. Dabrowski and M. Scheffler,
    "Defect metastability in III-V compounds", Mat. Sci. Forum 83-87, 735-750 (1992).
    Reprint download: pdf
  4. J. Dabrowski and M. Scheffler,
    "Self-consistent study of the electronic and structural properties of the clean Si(001) (2x1) surface", Appl. Surf. Sci. 56-58, 15-19 (1992).
    Reprint download: pdf
  5. J. Dabrowski and M. Scheffler,
    "Theory of defect metastabilities in III-V compounds", Physica Scripta T45, 151-153 (1992).
  6. G. Doyen and D. Drakova,
    "Model hamiltonian approach to adsorption theory". Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis, Ed. F. Ruette. Kluwer, Amsterdam 1992, 139-180.
  7. G. Doyen, D. Drakova, V. Mujica, and M. Scheffler,
    "Theory of the scanning tunneling microscope", phys. stat. sol. (a) 131, 107-108 (1992).
  8. F. Ernst, M.W. Finnis, D. Hofmann, T. Muschik, U. Schönberger, U. Wolf, and M. Methfessel,
    "Theoretical prediction and direct observation of the 9R structure in Ag", Phys. Rev. Lett. 69, 620-623 (1992).
    Reprint download: pdf
  9. W.R. Fahrner and K. Hermann,
    "Fast prediction of random implantation directions into GaAs" (in russischer Sprache). Fizika, chimiya, mechanika, 7, 68-78 (1992).
  10. M.E. Grillo, G.R. Castro, and G. Doyen,
    "Image effects on direct and inverse photoemission of CO adsorbed on NiAl(110)", J. Phys. C 4, 5103-5124 (1992).
  11. M.E. Grillo, G.R. Castro, and G. Doyen,
    "Theory of carbon monoxide adsorption on NiAl(110)", J. Chem. Phys. 97, 7786-7796 (1992).
  12. J. Hebenstreit and M. Scheffler,
    "Self-consistent pseudopotential calculations for sodium adsorption on GaAs(110)", Phys. Rev. B 46, 10134-10145 (1992).
    Reprint download: pdf
  13. M. Heinemann and M. Scheffler,
    "Formation energies and abundances of intrinsic point defects at the GaAs/AlAs(100) interface", Appl. Surf. Sci. 56-58, 628-631 (1992).
    Reprint download: pdf
  14. K. Hermann,
    "Theory of surface clusters in external fields: Influence of multipole embedding on local adsorbate binding", In: Cluster Models for Surface and Bulk Phenomena, Eds. G. Pacchioni, P.S. Bagus. Plenum Press, New York 1992, 209-221.
  15. K. Hermann and C. Meyer,
    "Interaction of the methoxy radical with copper surfaces: Comparative cluster model studies", Surf. Sci. 269/270, 326-330 (1992).
  16. K. Hermann and C. Meyer,
    "Theoretical studies of adsorbate binding and ionization of methoxy on the Cu(111) surface", Surf. Sci. 277, 377-388 (1992).
  17. B. Lohmann,
    "Angular distribution, spin polarization and relative intensities of Auger electrons from Mercury atoms", J. Phys. B 25, 4163 (1992).
  18. F. Máca and J. Koukal,
    "The surface electronic structure of (100) centered tetragonal copper", Surf. Sci. 260, 323-328 (1992).
  19. M. Methfessel, D. Hennig, and M. Scheffler,
    "Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals", Phys. Rev. B 46, 4816-4829 (1992).
    Reprint download: pdf
  20. M. Methfessel, D. Hennig, and M. Scheffler,
    "Calculated surface energies of the 4d transition metals: A study of bond-cutting models", Appl. Phys. A 55, 442-448 (1992).
  21. J. Neugebauer and M. Scheffler,
    "Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)", Phys. Rev. B 46, 16067-16080 (1992).
    Reprint download: pdf
  22. A. Ourmazd, M. Scheffler, M. Heinemann, and J.-L. Rouviere,
    "Microscopic properties of thin films: Learning about point defects", MRS Bulletin 17, 24-31 (1992).
  23. C.O. Rodriguez and M. Methfessel,
    "Pressure-induced phase transformations in alkali-metal hydrides calculated using an improved LMTO-ASA energy scheme", Phys. Rev. B 45, 90-96 (1992).
    Reprint download: pdf
  24. U. Schönberger, O.K. Andersen, and M. Methfessel,
    "Bonding at metal-ceramic interfaces; ab initio density-functional calculations for Ti and Ag on MgO", Acta metall. mater. 40, S1-S10 (1992).
  25. C. Stampfl, K. Kambe, J. Riley, and D. Lynch,
    "Calculation of the complex bulk and surface state bandstructure using the multislice matrix method", J. Phys. C 4, 8461-8476 (1992).
  26. C. Stampfl, M. Scheffler, H. Over, J. Burchhardt, M. Nielsen, D. Adams, and W. Moritz,
    "Identification of stable and metastable adsorption sites for K adsorbed on Al(111)", Phys. Rev. Lett. 69, 1532-1535 (1992).
    Reprint download: pdf
  27. C. Tserbak, H.M. Polatoglou, and G. Theodorou,
    "Band structure and optical properties of strained superlattices", Phys. Rev. B 45, 4327-4331 (1992).
    Reprint download: pdf
  28. G. Wachutka, A. Fleszar, F. Máca, and M. Scheffler,
    "Self-consistent Green-function method for the calculation of electronic properties of localized defects at surfaces and in the bulk", J. Phys. C 4, 2831-2844 (1992).
  29. P. Käckell,
    "Gesamtenergierechnungen im Rahmen der Dichtefunktional-Theorie" (Diploma Thesis, TU Berlin 1992).
  30. A. Kley,
    "Gesamtenergierechnungen zur GaAs/ZnSe(001) Heterogrenzfläche" (Diploma Thesis, Humboldt-Universität zu Berlin 1992.

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