Publications

1985

Journal Article

Bachelet, G.B. and M. Scheffler: No large lattice relaxations around the arsenic antisite in GaAs. Proc. 17th Int. Conf. on the Physics of Semiconductors 755–760 (1985).

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Beeler, F., O.K. Andersen and M. Scheffler: Electronic structure calculation of 3d-transition metal point defects in silicon. Microscopic Identification of Electronic Defects in Semiconductors 129 (1985).

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Beeler, F., O.K. Andersen and M. Scheffler: Theoretical evidence for low-spin ground states of early interstitial and late substitutional 3d transition-metal ions in silicon. Physical Review Letters 55, 1498–1501 (1985).

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Beeler, F., M. Scheffler, O. Jepsen and O. Gunnarsson: Identifiaction of chalcogen defects in silicon. Microscopic Identification of Electronic Defects in Semiconductors 46, 117 (1985).

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Beeler, F., M. Scheffler, O. Jepsen and O. Gunnarsson: Identification of chalcogen point-defects sites in silicon by total-energy calculations. Physical Review Letters 54, 2525–2528 (1985).

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Bicker, R., H. Deger, W. Herzog, K. Rieser, H. Pulm, G. Hohlneicher and H.-J. Freund: X-Ray Photoelectron Spectroscopy Study of Silica-Alumina Catalysts Used for a New Pyridine Synthesis. Journal of Catalysis 94 (1), 69–78 (1985).

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Freund, H.-J., R.W. Bigelow, B. Börsch-Pulm and H. Pulm: Configuration interaction study of shake-up structure accompanying core-ionization of substituted aromatic molecules in the vapor and condensed phases: Nitrosobenzene, diazobenzene dioxide and the no dimer. Chemical Physics 94 (1-2), 215–233 (1985).

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Freund, H.-J., R.P. Messmer, C.M. Kao and E.W. Plummer: Interpretation of the N 1 s photoelectron spectra of chemisorbed N₂ in terms of local molecule-metal interactions. Physical Review B 31 (8), 4848–4853 (1985).

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Hohlneicher, G., H. Pulm and H.-J. Freund: On the separation of initial and final state effects in photoelectron spectroscopy using an extension of the auger-parameter concept. Journal of Electron Spectroscopy and Related Phenomena 37 (2), 209–224 (1985).

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Máca, F. and M. Scheffler: Calculation of the Green's function for a crystal surface or interface. Comput. Phys. Commun. 38, 403–413 (1985).

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Máca, F., M. Scheffler and W. Berndt: The adsorption of sulphur on Pd(111). I: A LEED analysis of the (sqrt{2} x sqrt{3}) R 30° adsorbate structure. Surface scienc 160 (2), 467–474 (1985).

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Meyer, B.K., J.-M. Spaeth and M. Scheffler: As_Ga-induced dichroism in GaAs. Physical Review Letters 54, 1333–1333 (1985).

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Plummer, E.W., C.T. Chen, W.K. Ford, W. Eberhardt, R.P. Messmer and H.-J. Freund: A comparison of surface electron spectroscopies. Surface Science 158 (1-3), 58–83 (1985).

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Pulm, H., C.-M. Liegener and H.-J. Freund: Auger electron spectroscopic study of the CN anion: A study of the NaCN(001) surface in comparison with CO and N₂. Chemical Physics Letters 119 (4), 344–350 (1985).

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Pulm, H., B. Marquardt, H.-J. Freund, R. Engelhardt, K. Seki, U. Karlsson, E.E. Koch and W. von Niessen: Photoionization study of the CN anion: A study of the NaCN(001) surface in comparison with CO and N₂. Chemical Physics 92 (2-3), 457–470 (1985).

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Scheffler, M., F. Beeler, O. Jepsen, O. Gunnarsson, O.K. Andersen and G.B. Bachelet: Chemical bonding and lattice relaxations of deep-level defects. J. of Electronic Materials 14a, 45–58 (1985).

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Scheffler, M., J.P. Vigneron and G.B. Bachelet: Total-energy gradients and lattice distortions at point defects in semiconductors. Physical Review B 31, 6541–6551 (1985).

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Schmeisser, D., F. Greuter, E.W. Plummer H. -J. and H.-J. Freund: Photoemission from Ordered Physisorbed Adsorbate Phases: N₂ on Graphite and CO on Ag(111). Physical Review Letters 54 (19), 2095–2098 (1985).

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Seel, M. and H.-J. Freund: Ab initio bandstructure of a layer of nitrogen molecules oriented in a herringbone structure. Solid State Communications 55 (10), 895–898 (1985).

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1984

Journal Article

Freund, H.-J., A.R. Slaughter, S.M. Ballina, M.S. Banna, R.W. Bigelow, B. Dick, J. Lex and H.M. Deger: Comparison of core-hole excitation spectra of organic donor/acceptor molecules in the vapor and condensed phases: p-Nitroaniline, 2-amino-6-nitronaphthalene and 1-amino-4-nitronaphthalene. The Journal of Chemical Physics 81 (6), 2535–2555 (1984).

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Journal Article

Grunze, M., M. Golze, W. Hirschwald, H.-J. Freund, H. Pulm, U. Seip, M.C. Tsai, G. Ertl and J. Küppers: π-Bonded N₂ on Fe(111): The Precursor for Dissociation. Physical Review Letters 53 (8), 850–853 (1984).

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Hohlneicher, G., D. Distler, M. Müller and H.-J. Freund: Identification of shake-up satellites in valence photoelectron spectra of organic compounds by comparison with electronic absorption spectra of radical cations. Case study: Octafluoronaphthalene. Chemical Physics Letters (1-2), 151–156 (1984).

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Hora, R. and M. Scheffler: Angle-resolved photoemission and the electronic structure of Pd(111). Physical Review B 29, 692–702 (1984).

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Journal Article

Meyer, B.K., J.-M. Spaeth and M. Scheffler: Optical properties of As antisite and EL2 defects in GaAs. Physical Review Letters 52, 851–854 (1984).

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Scheffler, M., J. Bernholc, N.O. Lipari and S.T. Pantelides: Electronic structure and identification of deep defects in GaP. Physical Review B 29, 3269–3282 (1984).

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1983

Journal Article

Bigelow, R.W., H.-J. Freund and B. Dick: The T₁ State of p-Nitroaniline and Related Molecules: A CNDO/S Study. Theoretica Chimica Acta 63 (3), 177–194 (1983).

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Crecelius, G., J. Fink, J.J. Ritsko, M. Stamm, H.-J. Freund and H. Gonska: π-electron delocalization in poly(p-phenylene), poly(p-phenylenesulfide), and poly(p-phenyleneoxide). Physical Review B 28 (4), 1802–1808 (1983).

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Journal Article

Dick, B. and H.-J. Freund: Analysis of Bonding Properties in Molecular Ground and Excited States by a Cohen-Type Bond Order. International Journal of Quantum Chemistry 24 (6), 747–765 (1983).

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Eberhardt, W. and H.-J. Freund: Excitation energy dependence in the photoemission satellite structures in solid CO and N₂. The Journal of Chemical Physics 78 (2), 700–707 (1983).

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Fink, J., G. Crecelius, J.J. Ritsko, M. Stamm, H.-J. Freund and H. Gonska: π ELECTRON DELOCALIZATION IN POLY-(p-PHENYLENE) (PPP), POLYPHENYLENE SULFIDE (PPS) AND POLYPHENYLENE OXIDE ( PPO) AND AsF₅ DOPING OF PPP. Journal de Physique. Colloque 44 (C3), C3–741-C3–744 (1983).

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Journal Article

Freund, H.-J., W. Eberhardt, D. Heskett and E.W. Plummer: Influence of Multielectron Excitations on the Band Structure of Adsorbate Overlayers. Physical Review Letters 50 (10), 768–771 (1983).

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Freund, H.-J., F. Greuter, D. Heskett and E.W. Plummer: Chemisorption of CO on Co(0001). II. Multielectron excitations. Physical Review B 28 (4), 1727–1733 (1983).

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Journal Article

Freund, H.-J., H. Pulm, B. Dick and R. Lange: X-ray photoemission study of satellite structure accompanying core ionization from coordinated nitrogen. Chemical Physics 81 (1-2), 99–112 (1983).

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Greuter, F., D. Heskett, E.W. Plummer and H.-J. Freund: Chemisorption of CO on Co(0001). Structure and electronic properties. Physical Review B 27 (12), 7117–7135 (1983).

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Journal Article

Pantelides, S.T., I. Ivanov, M. Scheffler and J.P. Vigneron: Multivacancies, interstitials, and self-interstitial migration in Si. Physica B 116, 18–27 (1983).

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Vigneron, J.P., M. Scheffler and S.T. Pantelides: Electronic structure of self-interstitials and sp-bonded interstitial impurities in semiconductors. Physica B/C 117/118, 137–139 (1983).

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1982

Journal Article

Berndt, W., R. Hora and M. Scheffler: A LEED analysis of c(2x2) sulphur on Pd(100). Surface Science 117 (1-3), 188–195 (1982).

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Journal Article

Bernholc, J., N.O. Lipari, S.T. Pantelides and M. Scheffler: Electronic structure of deep sp-bonded impurities in silicon. Physical Review B 26 (10), 5706–5715 (1982).

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Full

Journal Article

Bigelow, R.W. and H.-J. Freund: The core-hole excitation spectrum of benzene: A symmetry-adapted CNDO/S equivalent-core study including "spin-symmetry breaking" configuration. The Journal of Chemical Physics 77 (11), 5552–5561 (1982).

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Bigelow, R.W., R.J. Weagley and H.-J. Freund: Core-hole spectra of D⁺-Ar-A^- molecules in the solid state (D = dialkylamino; A = pyridinium, pyrylium, thiapyrylium). Journal of Electron Spectroscopy and Related Phenomena 29 (2), 149–170 (1982).

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Heskett, D., F. Greuter, H.-J. Freund and E.W. Plummer: Summary Abstract: Angle‐resolved photoemission study of CO/Co(0001). Journal of Vacuum Science and Technology 20 (3), 623–624 (1982).

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Horn, K., J. Dinardo, W. Eberhardt, H.-J. Freund and E.W. Plummer: The adsorption of N₂: Chemisorbed on Ni(110) and physisorbed on Pd(111). Surface Science 118 (3), 465–495 (1982).

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Scheffler, M., J.P. Vigneron and G.B. Bachelet: Tractable approach for calculating lattice distortions around simple defects in semiconductors: Application to the single donor Ge in GaP. Physical Review Letters 49, 1765–1768 (1982).

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Schirmer, O. and M. Scheffler: Determination of deep donor binding energies from their g-values. Journal of Physics C: Solid State Physics 15, L645–L650 (1982).

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1981

Journal Article

Bigelow, R.W. and H.-J. Freund: Solid state effects on core-hole spectra. Chemical Physics Letters 77 (2), 261–266 (1981).

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Journal Article

Bigelow, R.W., R.J. Weagley and H.-J. Freund: Intense core-hole satellite structure in aromatic donor/acceptor molecules. Chemical Physics Letters 82 (2), 305–310 (1981).

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Journal Article

Freund, H.-J. and R.W. Bigelow: Shake-up phenomena in D⁺-Ar-A^- structures: A CNDO/S equivalent-core study on N,N-dimethyl-p-nitroaniline in the vapor and condensed phases. Chemical Physics 55 (3), 407–427 (1981).

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Freund, H.-J. and E.W. Plummer: Explanation of the satellite structure observed in the photoemission spectra of coordinated CO. Physical Review B 23 (10), 4859–4878 (1981).

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Freund, H.-J., E.W. Plummer and W.R. Salaneck: Summary Abstract: An XPS study of "intensity borrowing" in core ionizations of CO upon coordination to transition metal atoms. Journal of Vacuum Science and Technology 18 (2), 464–465 (1981).

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Freund, H.-J., E.W. Plummer, W.R. Salaneck and R.W. Bigelow: An XPS study of intensity borrowing in core ionization of free and coordinated CO. The Journal of Chemical Physics 75 (9), 4275–4284 (1981).

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Journal Article (8597)