Publications
Publications of the NOMAD Laboratory
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1993
Articles
- T. Aisaka, A. Ishii, and K. Yamada:
"Calculation of spin-polarized ARUPS spectra for ferromagnetic transition metal surface", In: Proc. of the ICPTM, Eds. P. M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 538-541.
- F. Bechstedt, and M. Scheffler,
"Alkali adsorption on GaAs(110): atomic structure, electronic states and surface dipoles", Surf. Sci. Report 18, 145-198 (1993).
- J. Bormet,
Eine Green-Funktionsmethode zur Berechnung atomarer und elektronischer Eigenschaften isolierter Adsorbatatome (Ph.D. Thesis, TU Berlin 1993).
- A. Bosin, V. Fiorentini, A. Lastri, and G.B. Bachelet,
"Pseudohamiltonians and quantum Monte Carlo", In: Mat. Res. Soc. Symp. Proc., Eds. J. Broughton, P. Bristowe, J. Newsam. Material Research Society, Pittsburgh 1993, MRS Proc. 291, 21-26.
- J.J. Deisz and A.G. Eguiluz,
"On the electron self-energy at a metal surface", J. Phys.: Condens. Matter 5, A95-A98 (1993).
- J.J. Deisz, A.G. Eguiluz, and W. Hanke,
"Quasiparticle theory versus density-functional theory at a metal surface", Phys. Rev. Lett. 71, 2793-2796 (1993).
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- G. Doyen,
"The scattering theoretical approach to the scanning tunneling microscope", In: Scanning Tunneling Microscopy III, Eds. R. Wiesendanger, H.-J. Güntherodt. Springer Series in Surface Sciences
- G. Doyen,
"Tunnel current and generalized Ehrenfest theorem", J. Phys.: Condens. Matter 5, 3305-3312 (1993).
- G. Doyen, D. Drakova, J.V. Barth, R. Schuster, T. Gritsch, R.J. Behm, and G. Ertl,
"Scanning-tunneling-microscope imaging of clean and alkali-metal-covered Cu(110) and Au(110) surfaces", Phys. Rev. B 48, 1738-1749 (1993).
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- G. Doyen, D. Drakova, and M. Scheffler,
"Green-function theory of scanning tunneling microscopy: Tunnel current and current density for clean metal surfaces", Phys. Rev. B 47, 9778-9790 (1993).
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- M. Ehsasi, M. Berdau, T. Rebitzki, K.-P. Charlé, K. Christmann, and J.H. Block,
"A reactive phase diagram of CO oxidation on Pd(110): Steady and oscillatory states", J. Chem. Phys. 98, 9177-9184 (1993).
- V. Fiorentini, M. Methfessel, and M. Scheffler,
"Electronic and structural properties of GaN by the full-potential linear muffin-tin orbitals method: The role of the d electrons", Phys. Rev. B 47, 13353-13362 (1993).
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- V. Fiorentini, M. Methfessel, and M. Scheffler,
"Reconstruction mechanism of fcc transition metal (001) surfaces", Phys. Rev. Lett. 71, 1051-1054 (1993); Phys. Rev. Lett. 81, 2184 (1998).
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- K.Freihube,
"Beschreibung der elektronischen Struktur von Molekülen und Oberflächenclustern im lokalen Spindichteformalismus" (Ph.D. Thesis, FU Berlin 1993).
- B. Freytag, U. Rössler, and O. Pankratov,
"Subbands in inversion layers on NGS for Egap --> 0", Semicond. Sci. Technol. 8, S243-S245 (1993).
- D. Hennig, M. Methfessel, and M. Scheffler,
"Ab-initio calculation of the initial- and final-state effects on core-level shifts at transition metal surfaces", In: Proc. of the ICPTM, Eds. P.M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 542-545.
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- D. Hennig, S. Wilke, R. Löber, and M. Methfessel,
"The adsorption of hydrogen on Pd(100) and Rh(100) surfaces: a comparative theoretical study", Surf. Sci. 287/288, 89-93 (1993).
- K. Hermann,
"Building and analysis of lattices, surfaces, and clusters (BALSAC); Software and Manual", Garching Instrumente and Internal Report, Berlin 1993, 1-227.
- K. Hermann, M. Witko, L.G.M. Pettersson, and P. Siegbahn,
"Binding of radical species to surfaces: Cluster models for OH on Cu(111)", J. Chem. Phys. 99, 610-619 (1993).
- A. Ishii,
"Theory of position sensitivity of positronium formation at surfaces and its application to determine adsorbate positions", Surf. Sci. 287/288, 811-814 (1993).
- A. Ishii and T. Aisaka,
"Dynamical calculation of an ARUPS spectrum for a Si(100)(2 x 1) surface", Surf. Sci. 287/288, 299-302 (1993).
- T. Kraft, P.M. Marcus, M. Methfessel, and M. Scheffler,
"Elastic constants of Cu and the instability of its bcc structure", Phys. Rev. B 48, 5886-5890 (1993).
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- T. Kraft, M. Methfessel, M. van Schilfgaarde, and M. Scheffler,
"Effect of substrate-imposed strain on the growth of metallic overlayers calculated for fcc and hcp iron", Phys. Rev. B 47, 9862-9869 (1993).
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- T. Kraft, M. Methfessel, M. van Schilfgaarde, and M. Scheffler,
"Elastic properties of strained fcc and hcp iron", In: Proc. of the ICPTM, Eds. P. M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 207-211.
- M. Methfessel, D. Hennig, and M. Scheffler,
"Ab-initio calculations of the initial- and final-state effects on the surface core-level shift of transition metals", Surf. Sci. 287/288, 785-788 (1993).
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- M. Methfessel and M. van Schilfgaarde,
"Ab-initio molecular dynamics in the full-potential LMTO method: Derivation of a practical force theorem", In: Proc. of the ICPTM, Eds. P.M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 262-265.
- M. Methfessel and M. van Schilfgaarde,
"Derivation of force theorems in density-functional theory: Application to the full-potential LMTO method", Phys. Rev. B 48, 4937-4940 (1993).
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- M. Methfessel, M. van Schilfgaarde, and M. Scheffler,
"Electronic structure and bonding in the metallocarbohedrene Ti8C12", Phys. Rev. Lett. 70, 29-32 (1993); 71, 209 (1993).
Reprint download: pdf,
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- I. Nakai, H. Maeda, and A. Ishii,
"Fluctuations of the exchange interaction in an amorphous ferromagnet Gd68Cu32", Int. J. Mod. Phys. B 7, 954-957 (1993).
- J. Neugebauer, and M. Scheffler,
"Mechanisms of island formation of alkali-metal adsorbates on Al(111)", Phys. Rev. Lett. 71, 577-580 (1993).
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- J. Neugebauer, and M. Scheffler,
"Theory of adsorption and desorption in high electric fields", Surf. Sci. 287/288, 572-576 (1993).
- S. Oppo, V. Fiorentini, and M. Scheffler,
"Theory of adsorption and surfactant effect of Sb on Ag(111)", Phys. Rev. Lett. 71, 2437-2440 (1993).
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- S. Oppo,
"Studio ab initio dell\'energetica della crescita epitassiale di Ag con uso di tensioattivi" (Diploma Thesis, Universitá degli Studi di Cagliari, Italy 1993).
- O. Pankratov and M. Scheffler,
"Bound bipolaron at the surface: The negative-U behavior of GaAs(110) with adsorbed alkali metals", Phys. Rev. Lett. 71, 2797-2800 (1993).
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- O. Pankratov and M. Scheffler,
"Clustering and correlations on GaAs-metal interface", In: Semiconductor Interfaces at the Sub-Nanometer Scale, Eds. H. W. M. Salemink, M. D. Pashley. NATO ASI Series E: Applied Sciences 243, Kluwer Academic Publishers, The Netherlands 1993, 121-126.
- O. Pankratov and M. Scheffler,
"Electron correlations on a potassium-covered GaAs(110) surface: ab-initio calculations of the Hubbard correlation energy", Surf. Sci. 287/288, 584-587 (1993).
- O. Pankratov and M. Scheffler,
"Hubbard correlations and charge transfer at the GaAs(110) surface with alkali adsorbates", Phys. Rev. Lett. 70, 351-354 (1993).
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- E. Pehlke and M. Scheffler,
"Evidence for site-sensitive screening of core holes at the Si and Ge(001) surface", Phys. Rev. Lett. 71, 2338-2341 (1993).
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- H.M. Polatoglou, M. Methfessel, and M. Scheffler,
"Vacancy-formation energies at the (111) surface and in bulk Al, Cu, Ag, and Rh", Phys. Rev. B 48, 1877-1883 (1993).
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- A.A. Quong and A.G. Eguiluz,
"First-principles evaluation of dynamical response and plasmon dispersion in metals", Phys. Rev. Lett. 70, 3955-3958 (1993).
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- M. Scheffler, J. Neugebauer, and R. Stumpf,
"A step from surface fiction towards surface science", J. Phys.: Codens. Matter 5, A91-A94 (1993).
- U. Scherz and M. Scheffler,
"Density-functional theory of sp-bonded defects in III/V semiconductors", In: Semiconductors and Semimetals, Vol. 38 (Imperfections in III/V Materials), Ed. E. Weber. Academic Press, Boston 1993, 1-58.
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- K.L. Sebastian and G. Doyen,
"Dynamical image interaction in scanning tunneling microscopy", Phys. Rev. B 47, 7634-7636 (1993).
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- K.L. Sebastian and G. Doyen,
"Electrochemical scanning tunneling microscopy: does the orientational polarization of the liquid play any role?", Surf. Sci. Lett. 290, L703-L710 (1993).
- K.L. Sebastian and G. Doyen,
"Tunneling in presence of coupling to other modes: Application to scanning tunneling microscopy", J. Chem. Phys. 99, 6677-6687 (1993).
- K.L. Sebastian and K. Sumithra,
"Adsorption of polymers on a random surface", Phys. Rev. E 47, R32-R35 (1993).
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- M. Sob Min Yan, D.E. Luzzi, V. Vitek, G.J. Ackland, M. Methfessel, and C.O. Rodriguez,
"Interatomic forces and atomic structure of grain boundaries in copper-bismuth alloys", Phys. Rev. B 47, 5571-5582 (1993).
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- C. Stampfl, J. Burchhardt, M. Nielsen, D.L. Adams, M. Scheffler, H. Over, and W. Moritz,
"The structure of Al(111)-K-(sqrt 3 x sqrt 3) R30o determined by LEED: stable and metastable adsorption sites", Surf. Sci. 287/288, 418-422 (1993).
- C. Stampfl, K. Kambe, J.D. Riley, and D.F. Lynch,
"Angle-resolved photoemission theory for valence electrons : I. A calculation scheme by the multi-slice method", J. Phys.: Condens. Matter 5, 8211-8224 (1993).
- R. Stumpf and P.M. Marcus,
"Relaxation of the clean and H-covered C(111) and the clean Si(111)-1 x 1 surfaces", Phys. Rev. B 47, 16016-16019 (1993).
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- R. Stumpf,
"Gesamtenergierechnungen zu Adsorption, Diffusion und Wachstum auf Al-Oberflächen" (Ph.D. Thesis, TU Berlin 1993).
- J. Tersoff and E. Pehlke,
"Equilibrium crystal shape of silicon near (001)", Phys. Rev. B 47, 4072-4075 (1993).
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- P.R. Watson, M.A. van Hove, and K. Hermann,
"NIST surface structure database (SSD) with interactive analysis and visualization"; Software and Manual, Vers. 1.0. NIST Publishing, Gaithersburg 1993, 1-155.
- B. Wenzien, J. Bormet, J. Neugebauer, and M. Scheffler,
"Electronic structure of (sqrt 3 x sqrt 3)-R30o-Na and -K on Al(111): comparison of "normal"and substitutional adsorption sites", Surf. Sci. 287/288, 559-563 (1993).
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- M. Witko, J. Haber, and R. Tokarz,
"Adsorption of toluene on vanadium pentoxide surfaces. Quantum chemical study", J. Mol. Catal. 82, 457-466 (1993).
- M. Witko and K. Hermann,
"Hydrogen adsorption and OH desorption at vanadium pentoxide surfaces: ab initio cluster model studies", J. Mol. Catal. 81, 279-292 (1993).
- M. Witko, K. Hermann, D. Ricken, W. Stenzel, H. Conrad, and A.M. Bradshaw,
"The electronic structure of the surface methoxy species on Cu(111)", Chem. Phys. 177, 363-371 (1993).
- V.Yu. Aristov, M. Bertolo, K. Jacobi, F. Máca, and M. Scheffler,
"Experimental and theoretical investigation of the electronic structure of silver deposited onto InSb(110) at 10 K," Phys. Rev. B 48, 5555-5566 (1993).
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Ch. Ziegler, U. Scherz, and M. Scheffler,
"Pressure dependence of deep levels of the As antisite, the Ga-vacancy-As-interstitial pair, and of the stable and metastable states of EL2", Phys. Rev. B 47, 16624-16627 (1993).
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