Publications
Publications of the NOMAD Laboratory
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1998
Articles
- G. Boisvert, L.J. Lewis, and M. Scheffler,
"Island morphology and adatom self-diffusion on Pt(111)". Phys. Rev. B 57, 1881-1889 (1998).
Reprint download: pdf - K.-P. Charlé, L. König, S. Nepijko, I. Rabin, W. Schulze,
"The surface plasmon resonance of free and embedded Ag-clusters in the size range 1,5 nm D 30 nm". Cryst. Res. Technol. 33, 1085-1096 (1998). - M. Fuchs, M. Bockstedte, E. Pehlke, and M. Scheffler,
"Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation". Phys. Rev. B 57, 2134-2145 (1998).
Reprint download: pdf - D. Fuhrmann, D. Wacker, K. Weiss, K. Hermann, M. Witko, and Ch. Wöll,
"The adsorption of small hydrocarbons on Cu(111): A combined He-atom scattering and X-ray absorption study for ethane, ethylene, and acetylene". J. Chem. Phys. 108, 2651-2658 (1998). A. Gross,
"Hydrogen dissociation on metal surfaces - a model system for reactions on surfaces". Appl. Phys. A 67, 627-635 (1998).
Reprint download: pdf- A. Gross,
"Reactions at surfaces studied by ab initio dynamics calculations". Surf. Sci. Rep. 32, 291-340 (1998).
Reprint download: pdf - A. Gross and M. Scheffler,
"Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100)". Phys. Rev. B 57, 2493-2506 (1998).
Reprint download: pdf - A. Gross, C.-M. Wei, and M. Scheffler,
"Poisoning of hydrogen dissociation at Pd(100) by adsorbed sulfur studied by ab initio quantum dynamics and ab initio molecular dynamics". Surf. Sci. 416, L1095-L1100 (1998).
Reprint download: pdf - W. Haiss, R.J. Nichols, J.-K. Sass, and K.-P. Charlé,
"Linear correlation between surface stress and surface charge in anion adsorption on Au(111)". J. Electroanal. Chem. 452, 199-202 (1998).
Reprint download: pdf - L. Hufnagel,
"Elektrische Feldgradienten und lokale Zustandsdichten am Kernort von Lithium adsorbiert auf Metalloberflächen". Universität Marburg 1998. - P. Kratzer,
"The dynamics of the H + D/Si(001) reaction: a trajectory study based on ab initio potentials". Chem. Phys Lett. 288, 396-402 (1998).
Reprint download: pdf - P. Kratzer, C.G. Morgan, and M. Scheffler,
"Density-functional theory studies on microscopic processes of GaAs growth". Progress in Surf. Sci. 59, 135-147 (1998).
Reprint download: pdf - P. Kratzer, E. Pehlke, M. Scheffler, M.B. Raschke, and U. Höfer,
"Highly site-specific H2 adsorption on vicinal Si(001) surfaces". Phys. Rev. Lett. 81, 5596-5599 (1998).
Reprint download: pdf - G. Lange, J.P. Toennies, P. Ruggerone, and G. Benedek,
"Lattice dynamics of the (7x7) reconstructed Si(111) surface from high-resolution helium atom scattering". Europhys. Lett. 41, 647-652 (1998). - W. LiMing, S. Fung, C.D. Beling, M. Fuchs, and A.P. Seitsonen,
"Identification of charge states of indium vacancies in InP using the positron-electron auto-correlation function". J. Phys.: Condens. Matter 10, 9263-9271 (1998). - L. Lottermoser, E. Landemark, D.-M. Smilgies, M. Nielsen, R. Feidenhans\'l, G. Falkenberg, R.L. Johnson, M. Gierer, A.P. Seitsonen, H. Kleine, H. Bludau, H. Over, S.K. Kim, and F. Jona,
"New bonding configuration on Si(111) and Ge(111) surfaces induced by the adsorption of alkali metals". Phys. Rev. Lett. 80, 3980-3983 (1998).
Reprint download: pdf - P.M. Marcus and P. Alippi,
"Tetragonal states from epitaxial strain on metal films". Phys. Rev. B 57, 1971-1975 (1998).
Reprint download: pdf - N. Moll, M. Scheffler, and E. Pehlke,
"Influence of surface stress on the equilibrium shape of strained quantum dots". Phys. Rev. B 58, 4566-4571 (1998).
Reprint download: pdf - N. Moll,
"Theorie der Form und Stabilität von Quantenpunkten auf III-V-Halbleitern". TU Berlin 1998. - J. Neugebauer, T. Zywietz, M. Scheffler, J.E. Northrup, and Ch.G. Van de Walle,
"Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behavior". Phys. Rev. Lett. 80, 3097-3100 (1998).
Reprint download: pdf - J.E. Northrup and J. Neugebauer,
"Possibility of a Mott-Hubbard ground state for the SiC(0001) surface". Phys. Rev. B 57, R4230-R4232 (1998).
Reprint download: pdf - K. Pohl, J.-H. Cho, K. Terakura, M. Scheffler, and E.W. Plummer,
"Anomalously large thermal expansion at the (0001) surface of beryllium without observable interlayer anharmonicity". Phys. Rev. Lett. 80, 2853-2856 (1998).
Reprint download: pdf C. Ratsch, P. Ruggerone, and M. Scheffler,
"Study of strain and temperature dependence of metal epitaxy". In: Morphological Organization in Epitaxial Growth and Removal, Vol. 14, (Eds.) Z. Zhang, M.G. Lagally. World Scientific, Singapore 1998, 3-29.
https://doi.org/10.1142/9789812816245_0001
Reprint download: pdf- C. Ratsch and M. Scheffler,
"Density-functional theory calculations of hopping rates of surface diffusion". Phys. Rev. B 58, 13163-13166 (1998).
Reprint download: pdf P. Ruggerone, A. Kley, and M. Scheffler,
"Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions". Comments Cond. Mat. Phys. 18, 261-277 (1998).
https://doi.org/10.48550/arXiv.cond-mat/9802012
Reprint download: pdf- G. Schwarz, A. Kley, J. Neugebauer, and M. Scheffler,
"Electronic and structural properties of vacancies on and below the GaP(110) surface". Phys. Rev. B 58, 1392-1400 (1998).
Reprint download: pdf - S. Schwegmann, A.P. Seitsonen, V. De Renzi, H. Dietrich, H. Bludau, M. Gierer, H. Over, K. Jacobi, M. Scheffler, and G. Ertl,
"Oxygen adsorption on the Ru(1010) surface: Anomalous coverage dependence". Phys. Rev. B 57, 15487-15495 (1998).
Reprint download: pdf - A.I. Shkrebtii, N. Esser, W. Richter, W.G. Schmidt, F. Bechstedt, B.O. Fimland, A. Kley, and R. Del Sole,
"Reflectance anisotropy of GaAs(100): Theory and experiment". Phys. Rev. Lett. 81, 721-724 (1998).
Reprint download: pdf - C. Stampfl, K. Kambe, R. Fasel, P. Aebi, and M. Scheffler,
"Theoretical analysis of the electronic structure of the stable and metastable c(2x2) phases of Na on Al(001): Comparison with angle-resolved ultraviolet photoemission spectra". Phys. Rev. B 57, 15251-15260 (1998).
Reprint download: pdf C. Stampfl and M. Scheffler,
"Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory". Israel Journal of Chemistry 38, 409-414 (1998).
https://doi.org/10.48550/arXiv.cond-mat/9808255
Reprint download: pdf- C. G. Van de Walle, C. Stampfl, and J. Neugebauer,
"Theory of doping and defects in III-V nitrides". J. Cryst. Growth 189/190, 505-510 (1998).
Reprint download: pdf - F. Wagner, T. Laloyaux, and M. Scheffler,
"Errors in Hellmann-Feynman forces due to occupation-number broadening and how they can be corrected". Phys. Rev. B 57, 2102-2107 (1998).
Reprint download: pdf X.-G. Wang, W. Weiss, Sh.K. Shaikhutdinov, M. Ritter, M. Petersen, F. Wagner, R. Schlögl, and M. Scheffler,
"The hematite (Alpha-Fe2O3)(0001) surface: Evidence for domains of distinct chemistry". Phys. Rev. Lett. 81, 1038-1041 (1998).
Reprint download: pdf- C.M. Wei, A. Gross, and M. Scheffler,
"Ab initio calculation of the potential energy surface for the dissociation of H2 on the sulfur-covered Pd(100) surface". Phys. Rev. B 57, 15572-15584 (1998).
Reprint download: pdf - M. Witko and K. Hermann,
"Different adsorbate binding mechanisms of hydrocarbons: Theoretical studies for Cu(111)-C2H2 and Cu(111)-C2H4". Appl. Catalysis A 172, 85-95 (1998).
Reprint download: pdf - M. Witko, R. Tokarz, and K. Hermann,
"Cluster model studies on catalytic properties of vanadium pentoxide". Polish J. Chem. 72, 1565-1583 (1998). - M. Witko, R. Tokarz, and K. Hermann,
"Surface cluster models for V2O5-studies of the importance of local geometry". Collect. Czech. Chem. Commun. 63, 1355-1367 (1998). - J. Xie and M. Scheffler,
"Structure and dynamics of Rh surfaces". Phys. Rev. B 57, 4768-4775 (1998).
Reprint download: pdf T. Zywietz, J. Neugebauer, and M. Scheffler,
"Adatom diffusion at GaN(0001) and (0001) surfaces". Appl. Phys. Lett. 73, 487-489 (1998).
https://doi.org/10.1063/1.121909
Reprint download: pdfT.K. Zywietz, J. Neugebauer, M. Scheffler, and J.E. Northrup,
"Novel reconstruction mechanisms: A comparison between group-III-nitrides and "traditional"III-V-semiconductors". HCM Newsletter (Psi k Network) 29 (1998).
https://doi.org/10.48550/arXiv.physics/9810003
Reprint download: pdf- T.K. Zywietz, J. Neugebauer, M. Scheffler, J.E. Northrup, and C.G. Van de Walle,
"Surface structures, surfactants and diffusion at cubic and wurtzite GaN". MRS Internet J. of Nitride Sem. Res. 3, 26 (1998).