Publications of Matthias Scheffler

Schnadt, J.; Michaelides, A.; Knudsen, J.; Vang, R. T.; Reuter, K.; Lægsgaard, E.; Scheffler, M.; Besenbacher, F.: Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters 96 (14), 146101 (2006)

Lorenz, S.; Scheffler, M.; Gross, A.: Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface. Physical Review B 73 (11), 115431 (2006)

Carlsson, J. M.; Scheffler, M.: Structural, electronic, and chemical properties of nanoporous carbon. Physical Review Letters 96 (4), 046806 (2006)

Reuter, K.; Scheffler, M.: First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO₂(110). Physical Review B 73 (4), 045433 (2006)

Kiejna, A.; Kresse, G.; Rogal, J.; De Sarkar, A.; Reuter, K.; Scheffler, M.: Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces. Physical Review B 73 (3), 035404 (2006)

Da Silva, J. L. F.; Stampfl, C.; Scheffler, M.: Converged properties of clean metal surfaces by all-electron first-principles calculations. Surface science 600 (3), pp. 703 - 715 (2006)

Ireta, J.; Neugebauer, J.; Scheffler, M.; Rojo, A.; Galván, M.: Structural transitions in the polyalanine α-Helix under uniaxial strain. Journal of the American Chemical Society 127 (49), pp. 17241 - 17244 (2005)

Wu, H.; Kratzer, P.; Scheffler, M.: First-principles study of thin magnetic transition-metal silicide films on Si(001). Physical Review B 72 (14), 144425 (2005)

Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.: Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study. Physical Review B 72 (15), 155317 (2005)

Michaelides, A.; Reuter, K.; Scheffler, M.: When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? The Journal of Vacuum Science and Technology A 23 (6), pp. 1487 - 1497 (2005)

Fonin, M.; Pentcheva, R.; Dedkov, Y. S.; Sperlich, M.; Vyalikh, D. V.; Scheffler, M.; Rüdiger, U.; Güntherodt, G.: Surface electronic structure of the Fe₃O₄(100): Evidence of a half-metal to metal transition. Physical Review B 72 (10), 104436 (2005)

Borg, M.; Stampfl, C.; Mikkelsen, A.; Gustafson, J.; Lundgren, E.; Scheffler, M.; Andersen, J. N.: Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys. ChemPhysChem 6 (9), pp. 1923 - 1928 (2005)

Da Silva, J. L. F.; Stampfl, C.; Scheffler, M.: Xe adsorption on metal surfaces: First-principles investigations. Physical Review B 72 (7), 075424 (2005)

Rinke, P.; Qteish, A.; Neugebauer, J.; Freysoldt, C.; Scheffler, M.: Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors. New Journal of Physics 7, pp. 126-1 - 126-35 (2005)

Todorova, M.; Reuter, K.; Scheffler, M.: Density-functional theory study of the initial oxygen incorporation in Pd(111). Physical Review B 71 (19), 195403 (2005)

Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.: Exact-exchange calculations of the electronic structure of AlN, GaN and InN. Computer Physics Communications 169 (1-3), pp. 28 - 31 (2005)

Pentcheva, R.; Wendler, F.; Meyerheim, H. L.; Moritz, W.; Jedrecy, N.; Scheffler, M.: Jahn-Teller stabilization of a "polar" metal oxide surface: Fe₃O₄(001). Physical Review Letters 94 (12), 126101 (2005)

Ratsch, C.; Fielicke, A.; Kirilyuk, A.; Behler, J.; Helden, G. v.; Meijer, G.; Scheffler, M.: Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra. The Journal of Chemical Physics 122, pp. 124302-1 - 124302-15 (2005)

Hashemifar, S. J.; Kratzer, P.; Scheffler, M.: Preserving the half-metallicity at the Heusler alloy Co₂MnSi(001) surface: A density functional theory study. Physical Review Letters 94 (9), 096402 (2005)

Behler, J.; Delley, B.; Lorenz, S.; Reuter, K.; Scheffler, M.: Dissociation of O₂ at Al(111): The role of spin selection rules. Physical Review Letters 94 (3), 036104 (2005)