Publications
2006
Articles
- J.M. Carlsson,
"Curvature and chirality dependence of the properties of point defects in nanotubes". phys. stat. sol. (b) 243, 3452-3457 (2006).
Reprint download: pdf - J.M. Carlsson and M. Scheffler,
"Structural, electronic, and chemical properties of nanoporous carbon". Phys. Rev. Lett. 96, 046806 (2006).
Reprint download: pdf - A. Chakrabarti, P. Kratzer, and M. Scheffler,
"Surface reconstructions and atomic ordering in InxGa1-xAs(001) films: A density-functional theory study" (11 pages). Phys. Rev. B 74, 245328 (2006).
Reprint download: pdf - J.L.F. Da Silva, C. Stampfl, M. Scheffler,
"Converged properties of clean metal surfaces by all-electron first-principles calculations". Surf. Sci. 600, 703-715 (2006).
Reprint download: pdf - M. Hedström, A. Schindlmayr, G. Schwarz, and M. Scheffler,
"Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)". Phys. Rev. Lett. 97, 226401 (2006).
Reprint download: pdf - K. Hermann,
"Development of a parallel StoBe cluster code with application to spectroscopic properties". In: HPC-Europa Report 2005 "Science and Supercomputing in Europe". (Eds.) P. Alberigo, G. Erbacci, F. Garofalo. CINECA Bologna 2006, 693-701. ISBN 88-86037-17-1. - E. Hilner, A. Mikkelsen, J. Eriksson, J.N. Andersen, E. Lundgren, A. Zakharov, H. Yi, and P. Kratzer,
"Au wetting and nanoparticle stability on GaAs(111)B" (3 pages). Appl. Phys. Lett. 89, 251912 (2006).
Reprint download: pdf - M. Hortamani, H. Wu, P. Kratzer, and M. Scheffler,
"Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory" (10 pages). Phys. Rev. B 74, 205305 (2006).
Reprint download: pdf - B. Hülsen, F.X. Bronold, H. Fehske, K. Yonemitsu,
"Phase diagram of the excitonic insulator". Physica B 378-380, 267-268 (2006).
Reprint download: pdf - A. Kiejna, G. Kresse, J. Rogal, A. De Sarkar, K. Reuter, and M. Scheffler,
"Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces" (8 pages). Phys. Rev. B 73, 035404 (2006).
Reprint download: pdf - C. Kolczewski, R. Püttner, M. Martins, A.S. Schlachter, G. Snell, M.M. Sant\'Anna, K. Hermann, and G. Kaindl,
"Spectroscopic analysis of small organic molecules: A comprehensive near-edge x-ray-absorption fine-structure study of C6-ring-containing molecules" (13 pages). J. Chem. Phys. 124, 034302 (2006).
Reprint download: pdf - C. Kolczewski, F.J. Williams, R.L. Cropley, O.P.H. Vaughan, A.J. Urquhart, M.S. Tikhov, R.M. Lambert, and K. Hermann,
"Adsorption geometry and core excitation spectra of three phenylpropene isomers on Cu(111)" 9 pages. J. Chem. Phys. 125, 034701 (2006).
Reprint download: pdf - P. Kratzer, Q.K.K. Liu, P. Acosta-Diaz, C. Manzano, G. Costantini, R. Songmuang, A. Rastelli, O.G. Schmidt, and K. Kern,
"Shape transition during epitaxial growth of InAs quantum dots on GaAs(001): Theory and experiment" (8 pages). Phys. Rev. B 73, 205347 (2006).
Reprint download: pdf - B. Li, A. Michaelides, and M. Scheffler,
"Textbook"adsorption at "nontextbook"adsorption sites: Halogen atoms on alkali halide surfaces". Phys. Rev. Lett. 97, 046802 (2006).
Reprint download: pdf - S. Lorenz, M. Scheffler, and A. Gross,
"Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface" (13 pages). Phys. Rev. B 73, 115431 (2006).
Reprint download: pdf - A. Michaelides,
"Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more". Appl. Phys. A 85, 415-425 (2006).
Reprint download: pdf - M.A. Migliorato, D. Powell, A.G. Cullis, T. Hammerschmidt, and G.P. Srivastava,
"Composition and strain dependence of the piezoelectric coefficients in InxGa1-xAs alloys" (7 pages). Phys. Rev. B 74, 245332 (2006).
Reprint download: pdf - J.K. Nørskov, M. Scheffler, and H. Toulhoat,
"Density functional theory in surface science and heterogeneous catalysis". MRS Bulletin 31, 669-674 (2006).
Reprint download: pdf - A. Qteish, P. Rinke, M. Scheffler, and J. Neugebauer,
"Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN" (8 pages). Phys. Rev. B 74, 245208 (2006).
Reprint download: pdf - K. Reuter,
"Insight into a pressure and materials gap: CO oxidation at "Ruthenium"catalysts". Oil & Gas Science and Technology – Rev. IFP, 61, 471-477 (2006).
Reprint download: pdf K. Reuter,
"Nanometer and sub-nanometer thin oxide films at surfaces of late transition metals". In: Nanocatalysis. (Eds.) U. Heiz, U. Landman. Springer Berlin 2006, 343-376. ISBN 978-3-540-32645-8.
Reprint download: pdf- K. Reuter and M. Scheffler,
"First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO2(110)" 17 pages. Phys. Rev. B 73, 045433 (2006).
Reprint download: pdf
A movie can be found at our Movies page - P. Rinke, M. Scheffler, A. Qteish, M. Winkelnkemper, D. Bimberg, J. Neugebauer,
"Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory" (3 pages). Appl. Phys. Lett. 89, 161919 (2006).
Reprint download: pdf - J. Schnadt, A. Michaelides, J. Knudsen, R.T. Vang, K. Reuter, E. Lægsgaard, M. Scheffler, and F. Besenbacher,
"Revisiting the structure of the p(4 x 4) surface oxide on Ag(111)". Phys. Rev. Lett. 96, 146101 (2006) .
Reprint download: pdf - R. Seguin, A. Schliwa, T.D. Germann, S. Rodt, K. Pötschke, A. Strittmatter, U.W. Pohl, D. Bimberg, M. Winkelnkemper, T. Hammerschmidt, and P. Kratzer,
"Control of fine-structure splitting and excitonic binding energies in selected individual InAs/GaAs quantum dots" (3 pages). Appl. Phys. Lett. 89, 263109 (2006).
Reprint download: pdf - M. Takahasi, P. Kratzer, E. Penev, J. Mizuki,
"Structure of GaAs(0 0 1)-c(4 x 4): Comparison of X-ray diffraction and first-principles calculation". Surf. Sci. 600, 4099-4102 (2006).
Reprint download: pdf - M. Winkelnkemper, A. Schliwa, and D. Bimberg,
"Interrelation of structural and electronic properties in InxGa1-xN/GaN quantum dots using an eight-band k · p model" (12 pages). Phys. Rev. B 74, 155322 (2006).
Reprint download: pdf - D.K. Yu, H.P. Bonzel, and M. Scheffler,
"Orientation-dependent surface and step energies of Pb from first principles" (7 pages). Phys. Rev. B 74, 115408 (2006).
Reprint download: pdf - D.K. Yu, H.P. Bonzel, and M. Scheffler,
"The stability of vicinal surfaces and the equilibrium crystal shape of Pb by first principles theory ". New Journal of Physics 8 (65), 1-13 (2006).
Reprint download: pdf - D.K. Yu, M. Scheffler, and M. Persson,
"Quantum size effect in Pb(100) films: Role of symmetry and implications for film growth" (4 pages). Phys. Rev. B 74, 113401 (2006).
Reprint download: pdf - Y. Zhang, J. Rogal, and K. Reuter,
"Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7): Influence of neighboring steps " (9 pages). Phys. Rev. B 74, 125414 (2006).
Reprint download: pdf - T. Hammerschmidt,
"Growth simulations of InAs/GaAs quantum dots". TU Berlin 2006.
Reprint download: pdf - M. Hortamani,
"Theory of adsorption, diffusion and spin-polarization of Mn on Si(001) and Si(111) substrates". FU Berlin 2006.
Reprint download: pdf - J. Rogal,
"Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach". FU Berlin 2006.
Reprint download: pdf - C. Stampfl,
"Surface Processes and Phase Transitions from Ab Initio Atomistic Thermodynamics and Statistical Mechanics". TU Berlin 2006.