The NOMAD Laboratory
Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin
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Publications of the NOMAD Laboratory
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1992
Articles
- M. Asta, D. de Fontaine, M. van Schilfgaarde, M. Sluiter, and M. Methfessel,
"First-principles phase-stability study of fcc alloys in the Ti-Al system", Phys. Rev. B 46, 5055-5072 (1992).
Reprint download: pdf - J. Dabrowski, E. Pehlke, and M. Scheffler,
"DFT-LDA calculations of surface core-level shifts for Si(001), Ge(001), and Ge on Si(001) (2x1) surfaces", In: Proc. of the 21st International Conference on the Physics of Semiconductors, Eds. P. Jiang, H.Z. Zheng. World Scientific, Singapore 1992, 389-392.
Reprint download: pdf - J. Dabrowski and M. Scheffler,
"Defect metastability in III-V compounds", Mat. Sci. Forum 83-87, 735-750 (1992).
Reprint download: pdf - J. Dabrowski and M. Scheffler,
"Self-consistent study of the electronic and structural properties of the clean Si(001) (2x1) surface", Appl. Surf. Sci. 56-58, 15-19 (1992).
Reprint download: pdf - J. Dabrowski and M. Scheffler,
"Theory of defect metastabilities in III-V compounds", Physica Scripta T45, 151-153 (1992). - G. Doyen and D. Drakova,
"Model hamiltonian approach to adsorption theory". Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis, Ed. F. Ruette. Kluwer, Amsterdam 1992, 139-180. - G. Doyen, D. Drakova, V. Mujica, and M. Scheffler,
"Theory of the scanning tunneling microscope", phys. stat. sol. (a) 131, 107-108 (1992). - F. Ernst, M.W. Finnis, D. Hofmann, T. Muschik, U. Schönberger, U. Wolf, and M. Methfessel,
"Theoretical prediction and direct observation of the 9R structure in Ag", Phys. Rev. Lett. 69, 620-623 (1992).
Reprint download: pdf - W.R. Fahrner and K. Hermann,
"Fast prediction of random implantation directions into GaAs" (in russischer Sprache). Fizika, chimiya, mechanika, 7, 68-78 (1992). - M.E. Grillo, G.R. Castro, and G. Doyen,
"Image effects on direct and inverse photoemission of CO adsorbed on NiAl(110)", J. Phys. C 4, 5103-5124 (1992). - M.E. Grillo, G.R. Castro, and G. Doyen,
"Theory of carbon monoxide adsorption on NiAl(110)", J. Chem. Phys. 97, 7786-7796 (1992). - J. Hebenstreit and M. Scheffler,
"Self-consistent pseudopotential calculations for sodium adsorption on GaAs(110)", Phys. Rev. B 46, 10134-10145 (1992).
Reprint download: pdf - M. Heinemann and M. Scheffler,
"Formation energies and abundances of intrinsic point defects at the GaAs/AlAs(100) interface", Appl. Surf. Sci. 56-58, 628-631 (1992).
Reprint download: pdf - K. Hermann,
"Theory of surface clusters in external fields: Influence of multipole embedding on local adsorbate binding", In: Cluster Models for Surface and Bulk Phenomena, Eds. G. Pacchioni, P.S. Bagus. Plenum Press, New York 1992, 209-221. - K. Hermann and C. Meyer,
"Interaction of the methoxy radical with copper surfaces: Comparative cluster model studies", Surf. Sci. 269/270, 326-330 (1992). - K. Hermann and C. Meyer,
"Theoretical studies of adsorbate binding and ionization of methoxy on the Cu(111) surface", Surf. Sci. 277, 377-388 (1992). - P. Käckell,
"Gesamtenergierechnungen im Rahmen der Dichtefunktional-Theorie" (Diploma Thesis, TU Berlin 1992). - A. Kley,
"Gesamtenergierechnungen zur GaAs/ZnSe(001) Heterogrenzfläche" (Diploma Thesis, Humboldt-Universität zu Berlin 1992. - B. Lohmann,
"Angular distribution, spin polarization and relative intensities of Auger electrons from Mercury atoms", J. Phys. B 25, 4163 (1992). - F. Máca and J. Koukal,
"The surface electronic structure of (100) centered tetragonal copper", Surf. Sci. 260, 323-328 (1992). - M. Methfessel, D. Hennig, and M. Scheffler,
"Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals", Phys. Rev. B 46, 4816-4829 (1992).
Reprint download: pdf - M. Methfessel, D. Hennig, and M. Scheffler,
"Calculated surface energies of the 4d transition metals: A study of bond-cutting models", Appl. Phys. A 55, 442-448 (1992). - J. Neugebauer and M. Scheffler,
"Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)", Phys. Rev. B 46, 16067-16080 (1992).
Reprint download: pdf - A. Ourmazd, M. Scheffler, M. Heinemann, and J.-L. Rouviere,
"Microscopic properties of thin films: Learning about point defects", MRS Bulletin 17, 24-31 (1992). - C.O. Rodriguez and M. Methfessel,
"Pressure-induced phase transformations in alkali-metal hydrides calculated using an improved LMTO-ASA energy scheme", Phys. Rev. B 45, 90-96 (1992).
Reprint download: pdf - U. Schönberger, O.K. Andersen, and M. Methfessel,
"Bonding at metal-ceramic interfaces; ab initio density-functional calculations for Ti and Ag on MgO", Acta metall. mater. 40, S1-S10 (1992). - C. Stampfl, K. Kambe, J. Riley, and D. Lynch,
"Calculation of the complex bulk and surface state bandstructure using the multislice matrix method", J. Phys. C 4, 8461-8476 (1992). - C. Stampfl, M. Scheffler, H. Over, J. Burchhardt, M. Nielsen, D. Adams, and W. Moritz,
"Identification of stable and metastable adsorption sites for K adsorbed on Al(111)", Phys. Rev. Lett. 69, 1532-1535 (1992).
Reprint download: pdf - C. Tserbak, H.M. Polatoglou, and G. Theodorou,
"Band structure and optical properties of strained superlattices", Phys. Rev. B 45, 4327-4331 (1992).
Reprint download: pdf - G. Wachutka, A. Fleszar, F. Máca, and M. Scheffler,
"Self-consistent Green-function method for the calculation of electronic properties of localized defects at surfaces and in the bulk", J. Phys. C 4, 2831-2844 (1992).
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