Publications
Publications of the NOMAD Laboratory
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1997
Articles
- P. Alippi, P. La Rocca, and G.B. Bachelet,
"Alkali-metal plasmons, pseudopotentials, and optical sum rules". Phys. Rev. B 55, 13835-13841 (1997).
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- P. Alippi, P.M. Marcus, and M. Scheffler,
"Strained tetragonal states and bain paths in metals", Phys. Rev. Lett. 78, 3892-3895 (1997).
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- M. Arnold, G. Hupfauer, P. Bayer, L. Hammer, K. Heinz, B. Kohler, and M. Scheffler,
"Hydrogen on W(110): an adsorption structure revisited". Surf. Sci. 382, 288-299 (1997).
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- M. Bockstedte, A. Kley, J. Neugebauer, and M. Scheffler,
"Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics". Comput. Phys. Commun. 107, 187-222 (1997).
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- M. Bockstedte and M. Scheffler,
"Theory of self-diffusion in GaAs". Z. Phys. Chem. 200, 195-207 (1997).
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- W. Brenig, A. Gross, U. Höfer, and R. Russ,
"Adsorption-desorption of H2/Si: A 5-D dynamical model". phys. stat. solidi (a) 159, 75-90 (1997).
- J.-H. Cho and M. Scheffler,
"Surface relaxation and ferromagnetism of Rh(001)", Phys. Rev. Lett. 78, 1299-1302 (1997).
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- A. Fleszar, R. Stumpf, and A.G. Eguiluz,
"One-electron excitations, correlation effects, and the plasmon in cesium metal". Phys. Rev. B 55, 2068-2072 (1997).
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- M.V. Ganduglia-Pirovano, J. Kudrnovský, and M. Scheffler,
"Adlayer core-level shifts of random metal overlayers on transition-metal substrates", Phys. Rev. Lett. 78, 1807-1810 (1997).
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- A. Gross, M. Bockstedte, and M. Scheffler,
"Ab initio molecular dynamics study of the desorption of D2 from Si(100)". Phys. Rev. Lett. 79, 701-704 (1997).
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- A. Gross and M. Scheffler,
"Role of zero-point effects in catalytic reactions involving hydrogen". J. Vac. Sci. Technol. A 15, 1624-1629 (1997).
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- A. Gross and M. Scheffler,
"Steering and isotope effects in the dissociative adsorption of H2/Pd(100)". In: Frontiers in Materials Modelling and Design V, Eds. V. Kumar, S. Sengupta, B. Raj. Springer Proc. in Physics, Springer, Heidelberg 1997, 285-292.
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- A. Gross and M. Scheffler,
"Steering and ro-vibrational effects on dissociative adsorption and associative desorption of H2/Pd(100)", Prog. Surf. Sci. 53, 187-196 (1997).
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- F. Grosse,
"Simulation des Wachstums und Berechnung optischer Eigenschaften von Halbleiterquantenstrukturen". HU Berlin 1997.
- K. Hermann,
"General method to select convenient lattice vectors on a surface with arbitrary Miller indices", Surf. Rev. Lett. 4, 1063-1069 (1997).
- K. Hermann, M. Witko, and A. Michalak,
"Structure, bonding, and reactivity at molybdenum oxide (MoO3) surfaces". In: Preprints Symposium on Advances and Applications of Computational Chemical Modeling to Hetereogeneous Catalysis, Ed. Division of Petroleum Chemistry, Inc., American Chemical Society 1997, 42, 106-109.
- A. Kley, P. Ruggerone, and M. Scheffler,
"Novel diffusion mechanism on the GaAs (001) surface: the role of adatom-dimer interaction". Phys. Rev. Lett. 79, 5278-5281 (1997).
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- A. Kley,
"Theoretische Untersuchungen zur Adatomdiffusion auf niederindizierten Oberflächen von GaAs". TU Berlin 1997.
- B. Kohler, P. Ruggerone, and M. Scheffler,
"Ab initio study of the anomalies in the He-atom-scattering spectra of H/Mo(110) and H/W(110)". Phys. Rev. B 56, 13503-13518 (1997).
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- A. Michalak, M. Witko, and K. Hermann,
"Ethylene adsorption on the Cu(111) surface: DFT cluster studies". J. Mol. Catal. A 119, 213-221 (1997).
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- A. Michalak, M. Witko, and K. Hermann,
"Density functional cluster studies on the (010) surface of vanadium pentoxide". Surf. Sci. 375, 385-394 (1997).
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- S. Narasimhan and M. Scheffler,
"A model for the thermal expansion of Ag(111) and other metal surfaces". Z. Phys. Chem. 202, 253-262 (1997).
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- J.E. Northrup, R. Di Felice, and J. Neugebauer,
"Atomic structure and stability of AIN(0001) and (0001) surfaces". Phys. Rev. B 55, 13878-13883 (1997).
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- J.E. Northrup, R. Di Felice, and J. Neugebauer,
"Energetics of H and NH2 on GaN(1010) and implications for the origin of nanopipe defects". Phys. Rev. B 56, R4325-R4328 (1997).
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- E. Pehlke, N. Moll, A. Kley, and M. Scheffler,
"Shape and stability of quantum dots". Appl. Phys. A 65, 525-534 (1997).
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- E. Pehlke, N. Moll, and M. Scheffler,
"The equilibrium shape of quantum dots". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 23-32.
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- M. Petersen, P. Ruggerone, and M. Scheffler,
"He scattering from metal surfaces". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 43-52.
- M.J. Puska, T. Korhonen, R.M. Nieminen, and A.P. Seitsonen,
"Two-component density-functional calculations for positrons trapped by defects in solids". Appl. Surf. Sci. 116, 293-299 (1997).
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- S. Quassowski and K. Hermann,
"Theory of alkali-induced reconstruction of the Cu(100) surface". Surf. Rev. Lett. 4, 1209-1214 (1997).
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- S. Quassowski,
"Elektronische Struktur dünner Alkalischichten und Inseln: Cluster und Bandstrukturuntersuchungen". FU Berlin 1997.
- C. Ratsch, P. Ruggerone, and M. Scheffler,
"Density-functional theory of surface diffusion and epitaxial growth of metals". In: Surface Diffusion: Atomistic and Collective Processes, (Ed.) M.C. Tringides. NATO ASI Series B: Physics Vol. 360, Plenum Press, New York 1997, 83-101.
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- C. Ratsch, A.P. Seitsonen, and M. Scheffler,
"Strain dependence of surface diffusion: Ag on Ag(111) and Pt(111)". Phys. Rev. B 55, 6750-6753 (1997).
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- P. Ruggerone, A. Kley, and M. Scheffler,
"Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions". (Ed.) Z. Szotek. HCM Newsletter (Psi k Network), 21, 75-87 (1997).
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- P. Ruggerone, A. Kley, and M. Scheffler,
"Microscopic aspects of homoepitaxial growth". Progress in Surf. Sci. 54, 331-340 (1997).
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- P. Ruggerone, A. Kley, and M. Scheffler,
"Microscopic processes behind metal homoepitaxy". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 33-42.
- P. Ruggerone, C. Ratsch, and M. Scheffler,
"Density-functional theory of epitaxial growth of metals". In: Growth and Properties of Ultrathin Epitaxial Layers, Eds. D.A. King, D.P. Woodruff. The Chemical Physics of Solid Surfaces, Vol. 8, Elsevier, Amsterdam 1997, 490-544.
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- S. Schwegmann, A.P. Seitsonen, H. Dietrich, H. Bludau, H. Over, K. Jacobi, and G. Ertl,
"The adsorption of atomic nitrogen on Ru(0001): Geometry and energetics". Chem. Phys. Lett. 264, 680-686 (1997).
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- A.R. Smith, R.M. Feenstra, D.W. Greve, J. Neugebauer, and J.E. Northrup,
"Reconstructions of the GaN(0001) surface". Phys. Rev. Lett. 79, 3934-3937 (1997).
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- C. Stampfl and M. Scheffler,
"Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2 O2- CO2". Phys. Rev. Lett. 78, 1500-1503 (1997).
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- C. Stampfl and M. Scheffler,
"Mechanism of efficient carbon monoxide oxidation at Ru(0001)". J. Vac. Sci. Technol. A 15, 1635-1641 (1997).
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- C. Stampfl and M. Scheffler,
"Study of CO oxidation over Ru(0001) at high gas pressures", Surf. Sc. 377-379, 808-812 (1997).
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- D. Tománek, S. Wilke, and M. Scheffler,
"Hydrogen-induced polymorphism of the Pd(110) surface". Phys. Rev. Lett. 79, 1329-1332 (1997).
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- C.G. Van de Walle and J. Neugebauer,
"Defects and doping in III-V nitrides". In: Proc. 19th Int. Conf. on Defects in Semiconductors, (Eds.) G. Davies, M. H. Nazaré. Mat. Sci. Forum 258-263, Trans Tech, Zürich 1997, p. 19.
- C.G. Van de Walle and J. Neugebauer,
"Small valence-band offsets at GaN/InGaN heterojunctions". Appl. Phys. Lett. 70, 2577-2579 (1997).
- C.G. Van de Walle and J. Neugebauer,
"Theory of point defects and interfaces". In: III-V Nitrides, (Eds.) F.A. Ponce, T.D. Moustakas, I. Akasaki, B.A. Monemar. MRS Symposia Proc. 449, MRS, Pittsburgh, Pennsylvania 1997, p. 861.
- M.A. Van Hove, K. Hermann, and P.R. Watson,
"The surface structure database: SSD". Surf. Rev. Lett. 4, 1071-1075 (1997).
- M. Witko, K. Hermann, R. Tokarz, and A. Michalak,
"Cluster studies on adsorption and reactions at the V2O5(010) surface". In: Preprints Symposium on Advances and Applications of Computational Chemical Modeling to Hetereogeneous Catalysis, Ed. Division of Petroleum Chemistry, Inc., American Chemical Society 1997, 42, 94-97.
- B.D. Yu and M. Scheffler,
"Ab initio study of step formation and self-diffusion on Ag(100)". Phys. Rev. B 55, 13916-13924 (1997).
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- B.D. Yu and M. Scheffler,
"Physical origin of exchange diffusion on fcc(100) metal surfaces". Phys. Rev. B 56, R15569-R15572 (1997).
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