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Publications of the NOMAD Laboratory

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1990

Articles

1. G. Barzel,
   "Die Berechnung der elektronischen Struktur von Metall-Adsorbatsystemen" (TU Berlin 1990).
2. F. Beeler, O.K. Andersen, and M. Scheffler, M.,
   "Electronic and Magnetic Structure of 3d-Transition-Metal Point Defects in Silicon Calculated from First Principles", Phys. Rev. B 41, 1603-1624 (1990).
   Reprint download: pdf
3. S. Biernacki and M. Scheffler.
   "First-principles calculations of thermodynamic potentials of perfect-crystal semiconductors and for defects in semiconductors". In: Proc. 4th Brazilian School of Semiconductor Physics. (Eds.) A.S. Chaves, A.G. de Oliveira, and C.E.T. Gonzalves da Silva. World Scientific, Singapore 1990, 188-198.
4. S.K. Bose, J. Kudrnovsky, M. van Schilfgaarde, P. Blöchl, O. Jepsen, M. Methfessel, A.T. Paxton, and O.K. Andersen,
   "Electronic Structure of Ordered and Disordered Pd₃Fe", J. of Magnetism and Magnetic Materials 87, 97-105 (1990).
5. A.M. Bradshaw, K. Hermann, and D.P. Woodruff (Eds.),
   "Selected Proceedings of the 7th International Conference on Solid Surfaces (ICSS-7)", Köln 1989, Vacuum 41 (1990).
6. M.J. Caldas, J. Dabrowski, A. Fazzio, and M. Scheffler,
   "Anion-Antisite-like Defects in III-V Compounds", In: Proc. Int. Conf. on the Physics of Semiconductors, ICPS-20, Thessaloniki, Greece, August 1990, Eds. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, Singapore 1990, 469-472.
7. M.J. Caldas, J. Dabrowski, A. Fazzio, and M. Scheffler,
   "Anion-Antisite-like Defects in III-V Compounds", Phys. Rev. Lett. 65, 2046-2049 (1990).
   Reprint download: pdf
8. M.J. Caldas, A. Fazzio, J. Dabrowski, and M. Scheffler,
   "Anion-Antisite Defects in GaAs: As and Sb", In: Internat. Journal of Quantum Chemistry: Quantum Chemistry Symposium 24, 563-567 (1990).
9. F.Ch. Droste,
   "Theoretische Beschreibung der elektronischen Struktur von Störstellen an Metalloberflächen" (TU Berlin 1990).
10. J. Dabrowski, M. Scheffler, and R. Strehlow,
    "Silicon Donor in Gallium Arsenide and its Relation to DX Centers", In: Proc. Int. Conf. on the Physics of Semiconductors, ICPS-20, Thessaloniki, Greece, August 1990, Eds. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, Singapore 1990, 489-492.
11. G. Doyen, E. Koetter, J. Barth, and D. Drakova,
    "Theory of Tunneling from Transition Metal Tips", In: Scanning Tunneling Microspocy and Related Methods, Eds. R.J. Behm, H. Rohrer, and N. Garcia, Kluwer Academic Publishers, Amsterdam 1990, 97-111.
12. G. Doyen, E. Koetter, J.P. Vigneron, and M. Scheffler,
    "Theory of Scanning Tunneling Microscopy", Appl. Phys. A 51, 281-288 (1990).
13. D. Drakova and G. Doyen,
    "CO Adsorption on Metal Surfaces - Model Hamiltonian Study", Surf. Sci. 226, 263-285 (1990).
14. A. Fleszar and X. Gonze,
    "First-Principles Thermodynamical Properties of Semiconductors", Phys. Rev. Lett. 64, 2961 (1990).
    Reprint download: pdf
15. X. Gonze, P. Käckell, and M. Scheffler,
    "Ghost States for Separable, Norm-Conserving, Ab-Initio Pseudopotentials", Phys. Rev. B 41, 12264-12267 (1990).
    Reprint download: pdf
16. B. Gumhalter, K. Hermann, and K. Wandelt,
    "Lateral Surface Stark Effect in Chemisorbed Molecules", Vacuum 41, 192-194 (1990).
17. B. Gumhalter, K. Hermann, and K. Wandelt,
    "Lateral Surface Stark Effect in Chemisorbed Molecules", In: Selected Studies of Adsorption on Metal and Semiconductor Surfaces, Scientific Series of the International Bureau, Forschungszentrum Jülich GmbH; Eds. B. Gumhalter, M. Milun, K. Wandelt, ISBN 3-89336-034-4, 291-297 (1990).
18. J. Hebenstreit, M. Heinemann, and M.Scheffler,
    "Calculated Surface Geometries, Photothresholds, and Schottky-Barrier Heights for Alkalis Adsorbed on GaAs(110)", In: Proc. Int. Conf. on the Physics of Semiconductors, ICPS-20, Thessaloniki, Greece, August 1990, Eds. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, Singapore 1990, 215-218.
19. J. Hebenstreit, M. Heinemann, and M. Scheffler,
    "Calculated Surface Geometries and Electronic Structures for Clean and Sodium Covered GaAs(110) Surfaces", In: Extended Abstract 21, Electronic, Optical and Device Properties of Layered Structures, Eds. J.R. Hayes, M.S. Hybertsen, and E.R. Weber, Materials Research Society, Pittsburgh 1990, 71-75.
20. K. Hermann,
    "Computer Based Visualization of Channelling Directions at Single Crystal Surfaces", Vacuum 41, 346-348 (1990).
21. K. Hermann, L. Müller, M. von Rekowski und G. Wiesner,
    "PARALLEL-FORTRAN auf Transputern: Spracheigenschaften und Tests", HMI-Bericht, HMI-B 478, 1-33 (1990).
22. A. Lock, G. Witte und K. Hermann,
    "Forschungsfilm "Phonons at Surfaces" (Computer-Videoanimation), zusammen mit ART+COM (W. Krüger und U. Weinberg), Berlin 1990.
23. F. Máca, M. Said, K. Kambe, and M. Scheffler,
    "Electronic Structure and Angular Resolved Photoemission Calculations for fcc and bcc Silver Surfaces", Vacuum 41, 538-542 (1990).
24. M. Methfessel, B.K. Agrawal, and M. Scheffler,
    "The Influence of Structural Relaxation on the Valence-Band Offset at Semiconductor-Semiconductor Interfaces", In: Proc. Int. Conf. on the Physics of Semiconductors, ICPS-20, Thessaloniki, Greece, August 1990, Eds. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, Singapore 1990, 989-992.
25. M. Methfessel and S. Frota-Pessôa,
    "Real-Space Method for Calculation of the Electric Field Gradient: Comparison with k-Space Results", J. Phys.: Condens. Matter 2, 149-158 (1990).
26. A.T. Paxton, M. Methfessel, and H.M. Polatoglou,
    "Structural Energy-Volume Relations in First-Row Transition Metals", Phys. Rev. B 41, 8127-8138 (1990).
    Reprint download: pdf
27. H.M. Polatoglou and M. Methfessel,
    "Comparison of the Harris and the Hohenberg-Kohn-Sham Functionals for Calculation of Structural and Vibrational Properties of Solids", Phys. Rev. B 41, 5898-5903 (1990).
    Reprint download: pdf
28. A. Preusser,
    "Remarks about Bivariate Piecewise Polynomial Interpolation on Triangles", NAGUA NEWS, The Newsletter of the NAG Users Association 4, 9-12 (1990).
29. A. Preusser,
    "ALGORITHM 684: C¹- and C²-Interpolation on Triangles with Quintic and Nonic Bivariate Polynomials", ACM Trans. on Mathematical Software 16, 253-257 (1990).
30. A. Preusser,
    "Efficient Formulation of a Bivariate Nonic C²-Hermite Polynomial on Triangles", ACM Trans. on Mathematical Software 16, 246-252 (1990).
31. C.O. Rodriguez, A.I. Liechtenstein, I.I. Mazin, O. Jepsen, O.K. Andersen, and M. Methfessel,
    "Optical Near-Zone-Center Phonons and their Interaction with Electrons in YBa₂Cu₃O₇: Results of the Local Density Approximation", Phys. Rev. B 42, 2692-2695 (1990).
    Reprint download: pdf
32. J.P. Vigneron, M. Scheffler, Th. Laloyaux, I. Derycke, and A.A. Lucas,
    "Spatial Electron Current Distribution in a Scanning Tunneling Microscope", Vacuum 41, 745-746 (1990).
33. S. Weber,
    "Berechnungen von Oberflächenrelaxationen bei Übergangsmetallen" (FU Berlin 1990).