Publications of Matthias Scheffler

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

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

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

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

Sun, Q., K. Reuter and M. Scheffler: Hydrogen adsorption at RuO₂(110): Density-functional calculations. Physical Review B 70, 235402–1-235402–12 (2004).

Yu, D. and M. Scheffler: First-principles study of low-index surfaces of lead. Physical Review B 70, 155417–1-155417–8 (2004).

Penev, E., P. Kratzer and M. Scheffler: Atomic structure of the GaAs(001)-c(4 x 4) surface: first-principles evidence for diversity of heterodimer motifs. Physical Review Letters 93 (14), 146102–1-146102–4 (2004).

Reuter, K., D. Frenkel and M. Scheffler: The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters 93, 116105–1-116105–4 (2004).

Todorova, M., K. Reuter and M. Scheffler: Oxygen overlayers on Pd(111) studied by density functional theory. The Journal of Physical Chemistry B 108 (38), 14477–14483 (2004).

Fielicke, A., A. Kirilyuk, C. Ratsch, J. Behler, M. Scheffler, G.von Helden and G. Meijer: Structure Determination of Isolated Metal Clusters via Far-Infrared Spectroscopy. Physical Review Letters 93 (2), 023401 (2004).

Wu, H., M. Hortamani, P. Kratzer and M. Scheffler: First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001). Physical Review Letters 92, 23 (2004).

Fichthorn, K. and M. Scheffler: A step up to self-assembly. Nature 429 (6992), 617–618 (2004).

Ireta, J., J. Neugebauer and M. Scheffler: On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality. The Journal of Physical Chemistry A 108 (26), 5692–5698 (2004).

Duplock, E.J., M. Scheffler and P.J.D. Lindan: Hallmark of perfect graphene. Physical Review Letters 92, 225502–1-225502–4 (2004).

Lee, S.M., S.-H. Lee and M. Scheffler: Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8x2) ζ surface. Physical Review B 69, 125317–1-125317–6 (2004).

Rogal, J., K. Reuter and M. Scheffler: Thermodynamic stability of PdO surfaces. Physical Review B 69 (7), 075421 (2004).

Reuter, K. and M. Scheffler: Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics. Applied Physics A 78, 793–798 (2004).

Lundgren, E., J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter and M. Scheffler: Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. Physical Review Letters 92, 046101–1-046101–4 (2004).

Lorenz, S., A. Groß and M. Scheffler: Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks. Chemical Physics Letters 395 (4-6), 210–215 (2004).